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 1igt_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGGSLKL ScATSGFTFS DYYMYWVRQT PEKRLEWVAY DATA SEQUENCE INGGGSTYYP DTVKGRFTIS RDNAKNTLYL QLKSEDTAMY YcARHGGXXM DATA SEQUENCE DYWGQGTTVT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP TIXXKPCPPC KCPAPNLLGG DATA SEQUENCE PSVFIFPPKI KDVLMISLSP IVTcVVVDVS EDDPDVQISW FVXXNNXXVE DATA SEQUENCE VHTAQTQTHR EDYNXXSTLR VVSALPIQHQ DWMSGKEFKc KVNNKDLPAP DATA SEQUENCE IERTIXSKPK GXSVRAPQVY VLPPPXEEEX MTKKQVTLTc MVTDFMPEDI DATA SEQUENCE YVXXEWTNXN GXXKTELNYK NTEPVLDSXD XXGSYFMYSK LRVEKKNWVE DATA SEQUENCE RNSYScSVVH EGLHNHHTTK SFSR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.556 176.600 -0.073 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 2 V N 1.002 120.817 119.914 -0.166 0.000 2.394 2 V HA 0.210 nan 4.120 nan 0.000 0.282 2 V C -1.646 174.357 176.094 -0.151 0.000 1.031 2 V CA -0.868 61.328 62.300 -0.172 0.000 0.881 2 V CB 0.393 31.942 31.823 -0.457 0.000 0.982 2 V HN 0.263 8.312 8.190 -0.234 0.000 0.451 3 K N 7.982 128.358 120.400 -0.040 0.000 2.375 3 K HA 0.372 nan 4.320 nan 0.000 0.249 3 K C -1.829 174.781 176.600 0.017 0.000 0.942 3 K CA -1.274 55.002 56.287 -0.018 0.000 0.806 3 K CB 3.273 35.758 32.500 -0.025 0.000 1.227 3 K HN -0.180 8.066 8.250 -0.006 0.000 0.430 4 L N 2.102 123.349 121.223 0.040 0.000 2.471 4 L HA 0.403 nan 4.340 nan 0.000 0.263 4 L C -1.546 175.354 176.870 0.050 0.000 0.985 4 L CA -0.826 54.040 54.840 0.042 0.000 0.868 4 L CB 1.076 43.185 42.059 0.082 0.000 1.203 4 L HN 0.505 8.765 8.230 0.051 0.000 0.429 5 Q N 3.299 123.109 119.800 0.017 0.000 2.368 5 Q HA 0.204 nan 4.340 nan 0.000 0.256 5 Q C -1.073 174.957 176.000 0.051 0.000 0.980 5 Q CA -1.238 54.587 55.803 0.037 0.000 0.887 5 Q CB 0.900 29.642 28.738 0.008 0.000 1.221 5 Q HN 0.458 8.715 8.270 -0.022 0.000 0.458 6 E N 4.639 124.904 120.200 0.108 0.000 2.345 6 E HA 0.391 nan 4.350 nan 0.000 0.259 6 E C -0.692 175.972 176.600 0.107 0.000 1.117 6 E CA 0.033 56.530 56.400 0.163 0.000 0.913 6 E CB 1.315 31.178 29.700 0.273 0.000 1.057 6 E HN -0.042 8.665 8.360 0.127 -0.271 0.432 7 S N -0.648 115.116 115.700 0.107 0.000 2.625 7 S HA 0.214 nan 4.470 nan 0.000 0.271 7 S C -0.600 174.019 174.600 0.032 0.000 1.161 7 S CA -0.296 57.935 58.200 0.051 0.000 0.820 7 S CB 2.524 65.743 63.200 0.032 0.000 1.137 7 S HN 0.301 8.705 8.310 0.157 0.000 0.470 8 G N 0.523 109.323 108.800 0.000 0.000 2.137 8 G HA2 -0.287 nan 3.960 nan 0.000 0.237 8 G HA3 -0.287 nan 3.960 nan 0.000 0.237 8 G C -0.301 174.565 174.900 -0.057 0.000 1.002 8 G CA 0.399 45.482 45.100 -0.029 0.000 0.702 8 G HN 0.400 8.688 8.290 -0.003 0.000 0.515 9 G N -1.863 106.912 108.800 -0.041 0.000 2.537 9 G HA2 0.145 nan 3.960 nan 0.000 0.273 9 G HA3 0.145 nan 3.960 nan 0.000 0.273 9 G C -1.648 173.217 174.900 -0.060 0.000 1.189 9 G CA -0.713 44.358 45.100 -0.047 0.000 0.881 9 G HN -0.689 7.587 8.290 -0.025 0.000 0.535 10 G N -0.712 108.051 108.800 -0.061 0.000 2.399 10 G HA2 -0.065 nan 3.960 nan 0.000 0.256 10 G HA3 -0.065 nan 3.960 nan 0.000 0.256 10 G C -2.937 171.931 174.900 -0.053 0.000 1.236 10 G CA 0.644 45.703 45.100 -0.067 0.000 0.914 10 G HN -0.156 8.105 8.290 -0.050 0.000 0.482 11 L N -0.649 120.553 121.223 -0.034 0.000 2.362 11 L HA 0.929 nan 4.340 nan 0.000 0.271 11 L C -0.885 175.998 176.870 0.021 0.000 1.002 11 L CA -1.099 53.743 54.840 0.003 0.000 0.818 11 L CB 2.877 44.958 42.059 0.036 0.000 1.298 11 L HN 0.040 8.251 8.230 -0.031 0.000 0.420 12 V N 0.525 120.461 119.914 0.037 0.000 2.851 12 V HA 0.426 nan 4.120 nan 0.000 0.307 12 V C -1.001 175.123 176.094 0.050 0.000 1.129 12 V CA -1.548 60.770 62.300 0.029 0.000 0.932 12 V CB 2.798 34.619 31.823 -0.003 0.000 1.024 12 V HN 0.562 8.783 8.190 0.051 0.000 0.426 13 Q N 3.367 123.195 119.800 0.046 0.000 2.432 13 Q HA 0.163 nan 4.340 nan 0.000 0.264 13 Q C -1.684 174.341 176.000 0.041 0.000 1.035 13 Q CA -1.445 54.388 55.803 0.049 0.000 0.908 13 Q CB -1.058 27.701 28.738 0.036 0.000 1.280 13 Q HN 0.318 8.609 8.270 0.035 0.000 0.455 14 P HA -0.424 nan 4.420 nan 0.000 0.267 14 P C -0.016 177.301 177.300 0.028 0.000 1.200 14 P CA 0.974 64.098 63.100 0.041 0.000 0.772 14 P CB 0.080 31.803 31.700 0.039 0.000 0.855 15 G N 2.750 111.567 108.800 0.028 0.000 2.162 15 G HA2 -0.386 nan 3.960 nan 0.000 0.260 15 G HA3 -0.386 nan 3.960 nan 0.000 0.260 15 G C -0.271 174.634 174.900 0.008 0.000 0.976 15 G CA 0.160 45.270 45.100 0.018 0.000 0.655 15 G HN 0.822 9.017 8.290 0.036 0.117 0.533 16 G N -1.272 107.532 108.800 0.006 0.000 2.410 16 G HA2 0.298 nan 3.960 nan 0.000 0.330 16 G HA3 0.298 nan 3.960 nan 0.000 0.330 16 G C -1.757 173.125 174.900 -0.030 0.000 1.142 16 G CA -1.586 43.508 45.100 -0.010 0.000 0.902 16 G HN -0.637 7.603 8.290 0.014 0.058 0.491 17 S N 0.491 116.162 115.700 -0.048 0.000 2.646 17 S HA 0.473 nan 4.470 nan 0.000 0.276 17 S C -1.238 173.296 174.600 -0.111 0.000 1.222 17 S CA -0.562 57.588 58.200 -0.083 0.000 1.014 17 S CB 1.227 64.379 63.200 -0.079 0.000 0.991 17 S HN 0.001 8.286 8.310 -0.041 0.000 0.533 18 L N 1.242 122.361 121.223 -0.173 0.000 2.472 18 L HA 0.313 nan 4.340 nan 0.000 0.260 18 L C -2.614 174.103 176.870 -0.255 0.000 0.963 18 L CA -0.329 54.392 54.840 -0.198 0.000 0.829 18 L CB 3.789 45.710 42.059 -0.231 0.000 1.348 18 L HN 0.423 8.528 8.230 -0.208 0.000 0.408 19 K N 4.016 124.299 120.400 -0.197 0.000 2.507 19 K HA 0.365 nan 4.320 nan 0.000 0.253 19 K C -1.231 175.288 176.600 -0.135 0.000 0.969 19 K CA -0.927 55.254 56.287 -0.177 0.000 0.908 19 K CB 1.071 33.505 32.500 -0.109 0.000 1.127 19 K HN 0.088 8.247 8.250 -0.152 0.000 0.437 20 L N 7.142 128.224 121.223 -0.235 0.000 2.350 20 L HA 0.236 nan 4.340 nan 0.000 0.275 20 L C -0.871 176.043 176.870 0.074 0.000 1.099 20 L CA -0.163 54.569 54.840 -0.180 0.000 0.808 20 L CB 1.408 43.156 42.059 -0.519 0.000 1.149 20 L HN 0.935 8.849 8.230 -0.380 0.088 0.442 21 S N 1.639 117.425 115.700 0.144 0.000 2.503 21 S HA 0.454 nan 4.470 nan 0.000 0.301 21 S C -2.124 172.570 174.600 0.156 0.000 1.087 21 S CA -0.888 57.373 58.200 0.102 0.000 1.042 21 S CB 1.876 65.112 63.200 0.060 0.000 1.043 21 S HN -0.084 8.285 8.310 0.098 0.000 0.489 22 c N 3.283 121.905 118.600 0.038 0.000 3.335 22 c HA 0.524 nan 4.570 nan 0.000 0.217 22 c C -0.602 173.389 174.090 -0.164 0.000 1.330 22 c CA -2.435 53.890 56.329 -0.006 0.000 1.470 22 c CB -0.523 41.907 42.510 -0.133 0.000 1.806 22 c HN 0.266 8.406 8.230 -0.149 0.000 0.468 23 A N 7.686 130.412 122.820 -0.156 0.000 2.545 23 A HA -0.073 nan 4.320 nan 0.000 0.253 23 A C -1.614 175.845 177.584 -0.209 0.000 1.074 23 A CA 0.924 52.833 52.037 -0.213 0.000 0.760 23 A CB 0.386 19.299 19.000 -0.144 0.000 1.005 23 A HN -0.065 8.031 8.150 -0.089 0.000 0.506 24 T N 5.247 119.603 114.554 -0.331 0.000 2.895 24 T HA 0.527 nan 4.350 nan 0.000 0.283 24 T C -0.965 173.516 174.700 -0.366 0.000 1.014 24 T CA -0.172 61.741 62.100 -0.310 0.000 1.037 24 T CB 1.687 70.309 68.868 -0.411 0.000 1.006 24 T HN -0.141 7.822 8.240 -0.462 0.000 0.468 25 S N 3.551 119.075 115.700 -0.294 0.000 2.325 25 S HA 0.134 nan 4.470 nan 0.000 0.228 25 S C -0.853 173.644 174.600 -0.172 0.000 0.942 25 S CA 0.712 58.752 58.200 -0.266 0.000 1.070 25 S CB 1.142 64.235 63.200 -0.179 0.000 1.232 25 S HN 0.207 8.400 8.310 -0.194 0.000 0.405 26 G N 2.412 111.094 108.800 -0.196 0.000 4.665 26 G HA2 -0.009 nan 3.960 nan 0.000 0.219 26 G HA3 -0.009 nan 3.960 nan 0.000 0.219 26 G C -2.179 172.808 174.900 0.146 0.000 0.664 26 G CA 0.635 45.730 45.100 -0.008 0.000 0.907 26 G HN -0.031 8.019 8.290 -0.399 0.000 0.689 27 F N -4.967 114.968 119.950 -0.025 0.000 3.250 27 F HA 0.205 nan 4.527 nan 0.000 0.326 27 F C -1.505 174.364 175.800 0.115 0.000 1.154 27 F CA -2.161 55.859 58.000 0.033 0.000 0.870 27 F CB 0.372 39.362 39.000 -0.016 0.000 1.476 27 F HN -0.969 7.066 8.300 -0.441 0.000 0.491 28 T N 2.729 117.576 114.554 0.489 0.000 2.997 28 T HA 0.275 nan 4.350 nan 0.000 0.311 28 T C 0.659 175.679 174.700 0.533 0.000 1.079 28 T CA -0.469 61.836 62.100 0.343 0.000 0.982 28 T CB -0.882 68.144 68.868 0.264 0.000 1.032 28 T HN 0.092 8.750 8.240 0.695 0.000 0.581 29 F N 7.843 127.826 119.950 0.055 0.000 2.063 29 F HA -0.533 nan 4.527 nan 0.000 0.298 29 F C 0.399 176.355 175.800 0.260 0.000 1.105 29 F CA 2.590 60.673 58.000 0.139 0.000 1.215 29 F CB 0.191 39.134 39.000 -0.095 0.000 0.972 29 F HN -0.267 8.083 8.300 0.083 0.000 0.483 30 S N -3.724 112.068 115.700 0.152 0.000 2.528 30 S HA -0.320 nan 4.470 nan 0.000 0.244 30 S C 0.369 174.943 174.600 -0.044 0.000 0.982 30 S CA 2.239 60.439 58.200 -0.000 0.000 0.953 30 S CB -0.765 62.465 63.200 0.051 0.000 0.754 30 S HN 0.082 8.541 8.310 0.248 0.000 0.529 31 D N 0.158 120.552 120.400 -0.011 0.000 2.369 31 D HA 0.129 nan 4.640 nan 0.000 0.211 31 D C -1.176 174.749 176.300 -0.625 0.000 1.077 31 D CA 0.839 54.666 54.000 -0.289 0.000 0.842 31 D CB 0.851 41.442 40.800 -0.350 0.000 0.947 31 D HN -0.201 8.070 8.370 0.183 0.209 0.509 32 Y N -2.223 118.007 120.300 -0.117 0.000 2.553 32 Y HA 0.142 nan 4.550 nan 0.000 0.347 32 Y C -1.581 174.223 175.900 -0.160 0.000 1.019 32 Y CA -1.409 56.590 58.100 -0.168 0.000 1.032 32 Y CB 3.441 41.859 38.460 -0.071 0.000 1.284 32 Y HN -0.233 8.005 8.280 0.031 0.060 0.466 33 Y N -0.487 119.827 120.300 0.024 0.000 2.304 33 Y HA 0.347 nan 4.550 nan 0.000 0.328 33 Y C -0.542 175.203 175.900 -0.258 0.000 1.123 33 Y CA -1.313 56.670 58.100 -0.194 0.000 1.218 33 Y CB 0.364 38.723 38.460 -0.168 0.000 1.207 33 Y HN 0.315 8.555 8.280 -0.068 0.000 0.495 34 M N -0.855 118.632 119.600 -0.188 0.000 2.654 34 M HA 0.582 nan 4.480 nan 0.000 0.310 34 M C -1.216 174.930 176.300 -0.257 0.000 1.211 34 M CA -2.077 53.125 55.300 -0.164 0.000 0.947 34 M CB 2.811 35.371 32.600 -0.066 0.000 1.647 34 M HN -0.261 7.891 8.290 -0.230 0.000 0.481 35 Y N -3.579 116.715 120.300 -0.011 0.000 2.644 35 Y HA 0.417 nan 4.550 nan 0.000 0.338 35 Y C -1.393 174.416 175.900 -0.151 0.000 1.119 35 Y CA -0.906 57.216 58.100 0.036 0.000 1.060 35 Y CB 4.433 43.010 38.460 0.194 0.000 1.294 35 Y HN -0.042 8.267 8.280 0.047 0.000 0.472 36 W N -1.234 120.171 121.300 0.175 0.000 2.839 36 W HA 0.501 nan 4.660 nan 0.000 0.334 36 W C -1.603 174.960 176.519 0.073 0.000 1.064 36 W CA -0.725 56.709 57.345 0.148 0.000 1.236 36 W CB 3.481 33.025 29.460 0.140 0.000 1.405 36 W HN 0.016 8.374 8.180 0.297 0.000 0.478 37 V N -1.090 119.121 119.914 0.494 0.000 2.760 37 V HA 0.848 nan 4.120 nan 0.000 0.309 37 V C -2.254 174.100 176.094 0.433 0.000 1.077 37 V CA -2.748 59.780 62.300 0.380 0.000 0.910 37 V CB 2.986 35.020 31.823 0.352 0.000 1.008 37 V HN 1.234 9.685 8.190 0.623 0.113 0.424 38 R N 1.139 121.774 120.500 0.225 0.000 2.873 38 R HA 0.896 nan 4.340 nan 0.000 0.264 38 R C -2.403 173.927 176.300 0.050 0.000 1.026 38 R CA -2.392 53.662 56.100 -0.077 0.000 1.002 38 R CB 3.502 33.407 30.300 -0.659 0.000 1.174 38 R HN 0.900 9.299 8.270 0.215 0.000 0.488 39 Q N 0.552 120.342 119.800 -0.017 0.000 2.303 39 Q HA 0.540 nan 4.340 nan 0.000 0.267 39 Q C -0.238 175.755 176.000 -0.013 0.000 1.011 39 Q CA -1.465 54.375 55.803 0.062 0.000 0.740 39 Q CB 3.918 32.762 28.738 0.176 0.000 1.250 39 Q HN 0.548 8.619 8.270 -0.160 0.103 0.458 40 T N 4.646 119.202 114.554 0.004 0.000 2.791 40 T HA 0.080 nan 4.350 nan 0.000 0.323 40 T C -0.095 174.618 174.700 0.022 0.000 1.082 40 T CA -0.424 61.679 62.100 0.006 0.000 1.084 40 T CB -1.329 67.558 68.868 0.031 0.000 0.992 40 T HN 0.448 8.706 8.240 0.029 0.000 0.547 41 P HA -0.009 nan 4.420 nan 0.000 0.226 41 P C -0.473 176.859 177.300 0.052 0.000 1.153 41 P CA 2.229 65.357 63.100 0.046 0.000 0.777 41 P CB -0.010 31.730 31.700 0.067 0.000 0.794 42 E N -4.778 115.451 120.200 0.049 0.000 2.502 42 E HA -0.122 nan 4.350 nan 0.000 0.194 42 E C -0.262 176.366 176.600 0.045 0.000 1.062 42 E CA 0.471 56.900 56.400 0.048 0.000 0.867 42 E CB -0.876 28.852 29.700 0.046 0.000 0.888 42 E HN -0.097 8.243 8.360 0.047 0.048 0.510 43 K N -6.812 113.616 120.400 0.047 0.000 3.533 43 K HA -0.414 nan 4.320 nan 0.000 0.289 43 K C -0.561 176.071 176.600 0.054 0.000 1.317 43 K CA 0.812 57.128 56.287 0.048 0.000 0.967 43 K CB -1.901 30.623 32.500 0.040 0.000 1.323 43 K HN 0.160 8.228 8.250 0.046 0.210 0.477 44 R N 0.349 120.883 120.500 0.056 0.000 2.490 44 R HA -0.066 nan 4.340 nan 0.000 0.280 44 R C -1.753 174.600 176.300 0.087 0.000 1.077 44 R CA 0.188 56.328 56.100 0.066 0.000 1.065 44 R CB 1.070 31.406 30.300 0.061 0.000 1.003 44 R HN -0.560 7.681 8.270 0.051 0.059 0.470 45 L N 3.443 124.734 121.223 0.113 0.000 2.322 45 L HA 0.525 nan 4.340 nan 0.000 0.279 45 L C -0.978 175.999 176.870 0.179 0.000 1.036 45 L CA -0.874 54.066 54.840 0.167 0.000 0.807 45 L CB 1.592 43.779 42.059 0.213 0.000 1.226 45 L HN 0.125 8.417 8.230 0.104 0.000 0.433 46 E N 2.943 123.263 120.200 0.201 0.000 2.256 46 E HA 0.312 nan 4.350 nan 0.000 0.268 46 E C -2.064 174.710 176.600 0.291 0.000 0.877 46 E CA -2.016 54.517 56.400 0.222 0.000 0.757 46 E CB 4.359 34.156 29.700 0.162 0.000 1.183 46 E HN 0.824 9.202 8.360 0.205 0.105 0.418 47 W N 6.752 128.136 121.300 0.140 0.000 2.253 47 W HA -0.071 nan 4.660 nan 0.000 0.322 47 W C -1.163 175.492 176.519 0.226 0.000 1.342 47 W CA 1.339 58.772 57.345 0.147 0.000 1.218 47 W CB 0.858 30.360 29.460 0.070 0.000 1.205 47 W HN 0.367 8.819 8.180 0.452 0.000 0.551 48 V N 6.134 125.772 119.914 -0.460 0.000 2.908 48 V HA 0.105 nan 4.120 nan 0.000 0.240 48 V C -1.055 174.685 176.094 -0.590 0.000 1.117 48 V CA 0.585 62.732 62.300 -0.255 0.000 1.133 48 V CB 1.082 33.025 31.823 0.201 0.000 0.857 48 V HN 0.295 8.149 8.190 -0.561 0.000 0.478 49 A N -2.243 119.993 122.820 -0.973 0.000 2.586 49 A HA 0.423 nan 4.320 nan 0.000 0.291 49 A C -3.196 174.317 177.584 -0.118 0.000 1.062 49 A CA 0.041 51.688 52.037 -0.650 0.000 0.666 49 A CB 2.777 21.717 19.000 -0.100 0.000 1.281 49 A HN -0.668 6.876 8.150 -1.011 0.000 0.421 50 Y N -0.216 120.097 120.300 0.022 0.000 2.492 50 Y HA 0.886 nan 4.550 nan 0.000 0.346 50 Y C -2.989 172.874 175.900 -0.062 0.000 0.997 50 Y CA -1.284 56.937 58.100 0.201 0.000 1.025 50 Y CB 3.698 42.479 38.460 0.534 0.000 1.263 50 Y HN -0.026 8.220 8.280 -0.057 0.000 0.454 51 I N 2.413 122.341 120.570 -1.071 0.000 3.493 51 I HA 0.398 nan 4.170 nan 0.000 0.315 51 I C -1.624 173.946 176.117 -0.911 0.000 1.202 51 I CA -2.542 58.210 61.300 -0.914 0.000 0.943 51 I CB 3.721 41.516 38.000 -0.342 0.000 1.349 51 I HN -0.479 7.198 8.210 -0.889 0.000 0.480 52 N N 1.231 120.006 118.700 0.126 0.000 2.207 52 N HA -0.173 nan 4.740 nan 0.000 0.182 52 N C 2.599 178.080 175.510 -0.047 0.000 1.020 52 N CA 3.134 56.178 53.050 -0.010 0.000 0.858 52 N CB 0.165 38.654 38.487 0.003 0.000 0.991 52 N HN 0.194 8.839 8.380 0.442 0.000 0.427 53 G N -2.033 106.757 108.800 -0.017 0.000 2.426 53 G HA2 -0.075 nan 3.960 nan 0.000 0.214 53 G HA3 -0.075 nan 3.960 nan 0.000 0.214 53 G C -0.003 174.887 174.900 -0.018 0.000 1.156 53 G CA -0.088 45.006 45.100 -0.010 0.000 0.802 53 G HN 0.096 8.389 8.290 0.005 0.000 0.534 54 G N -0.421 108.347 108.800 -0.053 0.000 2.138 54 G HA2 -0.132 nan 3.960 nan 0.000 0.193 54 G HA3 -0.132 nan 3.960 nan 0.000 0.193 54 G C 0.073 174.952 174.900 -0.035 0.000 0.998 54 G CA -0.339 44.731 45.100 -0.050 0.000 0.668 54 G HN -0.557 7.586 8.290 -0.082 0.098 0.516 55 G N -0.609 108.166 108.800 -0.040 0.000 3.126 55 G HA2 0.080 nan 3.960 nan 0.000 0.224 55 G HA3 0.080 nan 3.960 nan 0.000 0.224 55 G C -0.899 173.990 174.900 -0.017 0.000 1.142 55 G CA -0.361 44.730 45.100 -0.015 0.000 0.759 55 G HN -0.379 7.880 8.290 -0.052 0.000 0.550 56 S N 0.829 116.491 115.700 -0.065 0.000 2.733 56 S HA 0.317 nan 4.470 nan 0.000 0.294 56 S C -1.719 172.811 174.600 -0.116 0.000 1.149 56 S CA -0.816 57.364 58.200 -0.034 0.000 1.034 56 S CB 1.059 64.259 63.200 0.001 0.000 1.015 56 S HN -0.679 7.504 8.310 -0.122 0.054 0.486 57 T N 1.985 116.531 114.554 -0.012 0.000 2.924 57 T HA 0.739 nan 4.350 nan 0.000 0.291 57 T C -2.050 172.699 174.700 0.082 0.000 1.045 57 T CA -2.158 59.892 62.100 -0.084 0.000 1.015 57 T CB 2.743 71.560 68.868 -0.084 0.000 1.103 57 T HN 0.180 8.451 8.240 0.053 0.000 0.496 58 Y N 2.429 122.652 120.300 -0.127 0.000 2.479 58 Y HA 0.286 nan 4.550 nan 0.000 0.338 58 Y C -2.502 173.315 175.900 -0.139 0.000 1.055 58 Y CA -0.694 57.465 58.100 0.099 0.000 1.023 58 Y CB 4.480 43.167 38.460 0.378 0.000 1.287 58 Y HN 0.024 8.210 8.280 -0.157 0.000 0.447 59 Y N 3.320 123.759 120.300 0.232 0.000 2.553 59 Y HA 0.438 nan 4.550 nan 0.000 0.347 59 Y C -2.127 173.930 175.900 0.261 0.000 1.019 59 Y CA -2.896 55.309 58.100 0.176 0.000 1.032 59 Y CB 1.194 39.662 38.460 0.013 0.000 1.284 59 Y HN 0.153 8.399 8.280 -0.057 0.000 0.466 60 P HA 0.229 nan 4.420 nan 0.000 0.278 60 P C -0.067 177.333 177.300 0.168 0.000 1.266 60 P CA -1.053 62.257 63.100 0.350 0.000 0.807 60 P CB 1.118 33.014 31.700 0.326 0.000 1.094 61 D N -0.098 120.379 120.400 0.128 0.000 2.178 61 D HA -0.183 nan 4.640 nan 0.000 0.201 61 D C 1.802 178.101 176.300 -0.001 0.000 0.980 61 D CA 2.855 56.886 54.000 0.051 0.000 0.842 61 D CB -0.293 40.539 40.800 0.052 0.000 0.948 61 D HN 0.615 9.082 8.370 0.162 0.000 0.472 62 T N -5.001 109.556 114.554 0.006 0.000 2.929 62 T HA -0.080 nan 4.350 nan 0.000 0.271 62 T C 1.347 175.948 174.700 -0.164 0.000 1.085 62 T CA 1.895 63.969 62.100 -0.044 0.000 1.125 62 T CB -0.217 68.648 68.868 -0.004 0.000 0.874 62 T HN 0.433 8.688 8.240 0.051 0.016 0.494 63 V N -4.962 114.811 119.914 -0.235 0.000 3.398 63 V HA 0.276 nan 4.120 nan 0.000 0.298 63 V C -1.215 174.630 176.094 -0.414 0.000 1.496 63 V CA -0.797 61.175 62.300 -0.548 0.000 1.044 63 V CB 0.176 31.375 31.823 -1.041 0.000 0.880 63 V HN -0.571 7.504 8.190 -0.121 0.042 0.443 64 K N 2.351 122.622 120.400 -0.216 0.000 2.405 64 K HA -0.366 nan 4.320 nan 0.000 0.276 64 K C 0.904 177.368 176.600 -0.228 0.000 1.099 64 K CA 1.899 58.062 56.287 -0.206 0.000 1.120 64 K CB -0.344 32.105 32.500 -0.085 0.000 0.877 64 K HN -0.624 7.544 8.250 -0.136 0.000 0.472 65 G N 5.896 114.511 108.800 -0.308 0.000 2.475 65 G HA2 -0.328 nan 3.960 nan 0.000 0.209 65 G HA3 -0.328 nan 3.960 nan 0.000 0.209 65 G C 1.268 176.078 174.900 -0.149 0.000 1.127 65 G CA 0.317 45.296 45.100 -0.202 0.000 0.681 65 G HN 0.466 8.459 8.290 -0.495 0.000 0.517 66 R N 2.024 122.455 120.500 -0.116 0.000 2.093 66 R HA -0.003 nan 4.340 nan 0.000 0.224 66 R C 0.328 176.804 176.300 0.293 0.000 1.101 66 R CA 2.219 58.355 56.100 0.059 0.000 0.979 66 R CB 0.683 31.033 30.300 0.084 0.000 0.877 66 R HN -0.628 7.457 8.270 -0.188 0.072 0.441 67 F N -2.063 117.740 119.950 -0.246 0.000 2.458 67 F HA 0.525 nan 4.527 nan 0.000 0.330 67 F C -1.216 174.378 175.800 -0.344 0.000 1.082 67 F CA -3.143 54.721 58.000 -0.226 0.000 0.995 67 F CB 1.558 40.482 39.000 -0.126 0.000 1.170 67 F HN -0.543 7.712 8.300 -0.075 0.000 0.478 68 T N -0.921 113.682 114.554 0.081 0.000 2.991 68 T HA 0.432 nan 4.350 nan 0.000 0.303 68 T C -2.105 172.759 174.700 0.274 0.000 1.015 68 T CA -1.244 60.965 62.100 0.181 0.000 1.007 68 T CB 2.149 71.055 68.868 0.063 0.000 1.034 68 T HN 0.343 8.611 8.240 0.046 0.000 0.446 69 I N 5.435 126.261 120.570 0.427 0.000 2.499 69 I HA 0.592 nan 4.170 nan 0.000 0.296 69 I C -2.106 174.156 176.117 0.241 0.000 0.992 69 I CA -1.491 59.993 61.300 0.307 0.000 1.297 69 I CB 1.842 40.026 38.000 0.307 0.000 1.410 69 I HN 0.032 8.640 8.210 0.664 0.000 0.507 70 S N 5.730 121.597 115.700 0.279 0.000 2.656 70 S HA 0.390 nan 4.470 nan 0.000 0.273 70 S C -2.393 172.417 174.600 0.350 0.000 1.168 70 S CA -1.547 56.800 58.200 0.244 0.000 0.817 70 S CB 2.433 65.746 63.200 0.188 0.000 1.146 70 S HN -0.016 8.513 8.310 0.365 0.000 0.475 71 R N -1.784 118.908 120.500 0.319 0.000 2.764 71 R HA 0.569 nan 4.340 nan 0.000 0.270 71 R C -1.831 174.690 176.300 0.369 0.000 1.014 71 R CA -0.998 55.341 56.100 0.398 0.000 0.904 71 R CB 3.176 33.688 30.300 0.355 0.000 1.236 71 R HN 0.067 8.478 8.270 0.235 0.000 0.466 72 D N 1.253 121.881 120.400 0.380 0.000 2.468 72 D HA 0.262 nan 4.640 nan 0.000 0.272 72 D C -0.257 176.180 176.300 0.228 0.000 1.221 72 D CA -0.907 53.256 54.000 0.271 0.000 0.860 72 D CB 0.966 41.948 40.800 0.304 0.000 1.190 72 D HN 0.089 8.683 8.370 0.374 0.000 0.509 73 N N 4.044 122.931 118.700 0.311 0.000 2.258 73 N HA -0.299 nan 4.740 nan 0.000 0.187 73 N C 1.634 177.243 175.510 0.164 0.000 1.012 73 N CA 2.807 56.076 53.050 0.365 0.000 0.870 73 N CB -0.377 38.270 38.487 0.268 0.000 0.977 73 N HN 0.570 9.120 8.380 0.284 0.000 0.434 74 A N -0.383 122.501 122.820 0.106 0.000 2.070 74 A HA -0.091 nan 4.320 nan 0.000 0.220 74 A C 0.788 178.379 177.584 0.011 0.000 1.159 74 A CA 2.245 54.314 52.037 0.053 0.000 0.656 74 A CB -0.293 18.736 19.000 0.050 0.000 0.800 74 A HN 0.225 8.419 8.150 0.121 0.029 0.453 75 K N -5.043 115.350 120.400 -0.012 0.000 2.402 75 K HA 0.217 nan 4.320 nan 0.000 0.204 75 K C -0.848 175.627 176.600 -0.209 0.000 1.056 75 K CA -0.704 55.538 56.287 -0.074 0.000 1.069 75 K CB 1.247 33.730 32.500 -0.028 0.000 0.888 75 K HN -0.181 8.026 8.250 0.019 0.054 0.546 76 N N -4.707 113.806 118.700 -0.312 0.000 2.955 76 N HA -0.302 nan 4.740 nan 0.000 0.230 76 N C -0.471 174.342 175.510 -1.161 0.000 0.891 76 N CA 1.853 54.456 53.050 -0.745 0.000 1.002 76 N CB -0.944 37.230 38.487 -0.522 0.000 1.063 76 N HN -0.358 7.799 8.380 -0.161 0.127 0.601 77 T N -3.917 110.229 114.554 -0.681 0.000 2.889 77 T HA 0.255 nan 4.350 nan 0.000 0.291 77 T C -1.128 173.224 174.700 -0.580 0.000 0.995 77 T CA -0.975 60.742 62.100 -0.640 0.000 1.092 77 T CB 1.977 70.533 68.868 -0.520 0.000 0.954 77 T HN -0.597 7.299 8.240 -0.420 0.092 0.506 78 L N 3.684 124.646 121.223 -0.434 0.000 2.416 78 L HA 0.853 nan 4.340 nan 0.000 0.263 78 L C -1.585 175.094 176.870 -0.317 0.000 1.065 78 L CA -1.759 53.043 54.840 -0.063 0.000 0.798 78 L CB 2.918 45.022 42.059 0.075 0.000 1.267 78 L HN -0.365 7.610 8.230 -0.425 0.000 0.467 79 Y N -2.298 118.242 120.300 0.400 0.000 2.638 79 Y HA 0.563 nan 4.550 nan 0.000 0.335 79 Y C -1.559 174.505 175.900 0.272 0.000 1.155 79 Y CA -0.653 57.630 58.100 0.304 0.000 1.046 79 Y CB 4.414 42.953 38.460 0.131 0.000 1.303 79 Y HN -0.147 8.415 8.280 0.470 0.000 0.460 80 L N 0.931 122.209 121.223 0.093 0.000 2.580 80 L HA 0.374 nan 4.340 nan 0.000 0.266 80 L C -2.549 174.113 176.870 -0.347 0.000 0.955 80 L CA -0.345 54.304 54.840 -0.319 0.000 0.886 80 L CB 3.486 44.885 42.059 -1.101 0.000 1.263 80 L HN 0.661 8.970 8.230 0.131 0.000 0.406 81 Q N 5.815 125.458 119.800 -0.262 0.000 2.309 81 Q HA 0.956 nan 4.340 nan 0.000 0.264 81 Q C -1.488 174.284 176.000 -0.379 0.000 1.008 81 Q CA -1.164 54.476 55.803 -0.271 0.000 0.853 81 Q CB 3.193 31.842 28.738 -0.149 0.000 1.314 81 Q HN 0.221 8.394 8.270 -0.163 0.000 0.448 82 L N 0.586 121.854 121.223 0.074 0.000 2.703 82 L HA 0.334 nan 4.340 nan 0.000 0.257 82 L C -2.101 174.817 176.870 0.081 0.000 0.923 82 L CA 0.103 55.002 54.840 0.099 0.000 0.936 82 L CB 4.071 46.166 42.059 0.060 0.000 1.482 82 L HN 0.935 9.190 8.230 0.042 0.000 0.432 83 K N 2.550 123.009 120.400 0.098 0.000 2.306 83 K HA 0.355 nan 4.320 nan 0.000 0.236 83 K C -0.158 176.497 176.600 0.091 0.000 1.013 83 K CA -1.530 54.803 56.287 0.077 0.000 0.857 83 K CB 1.800 34.339 32.500 0.065 0.000 1.214 83 K HN -0.212 8.366 8.250 0.132 -0.249 0.449 84 S N 1.365 117.113 115.700 0.079 0.000 2.402 84 S HA -0.234 nan 4.470 nan 0.000 0.229 84 S C 1.558 176.214 174.600 0.093 0.000 1.021 84 S CA 2.665 60.919 58.200 0.089 0.000 0.974 84 S CB -0.400 62.848 63.200 0.079 0.000 0.800 84 S HN 0.368 8.718 8.310 0.066 0.000 0.484 85 E N 0.364 120.613 120.200 0.081 0.000 2.130 85 E HA -0.263 nan 4.350 nan 0.000 0.196 85 E C 0.363 177.025 176.600 0.104 0.000 0.998 85 E CA 2.473 58.920 56.400 0.078 0.000 0.806 85 E CB -0.471 29.266 29.700 0.061 0.000 0.738 85 E HN 0.402 8.795 8.360 0.071 0.010 0.459 86 D N -1.516 118.968 120.400 0.140 0.000 2.379 86 D HA 0.013 nan 4.640 nan 0.000 0.243 86 D C -0.767 175.676 176.300 0.240 0.000 1.088 86 D CA 0.342 54.482 54.000 0.234 0.000 0.925 86 D CB -0.490 40.492 40.800 0.304 0.000 0.888 86 D HN -0.478 7.830 8.370 0.126 0.138 0.529 87 T N 2.423 117.065 114.554 0.147 0.000 2.780 87 T HA 0.254 nan 4.350 nan 0.000 0.294 87 T C -1.696 173.031 174.700 0.045 0.000 0.949 87 T CA 0.866 63.038 62.100 0.120 0.000 1.074 87 T CB 0.145 69.074 68.868 0.102 0.000 0.910 87 T HN -0.286 7.837 8.240 0.119 0.188 0.501 88 A N 5.504 128.316 122.820 -0.013 0.000 2.375 88 A HA 0.365 nan 4.320 nan 0.000 0.299 88 A C -2.609 174.838 177.584 -0.228 0.000 1.044 88 A CA 0.091 52.032 52.037 -0.159 0.000 0.585 88 A CB 2.048 20.879 19.000 -0.282 0.000 1.438 88 A HN 0.344 8.535 8.150 0.069 0.000 0.574 89 M N -0.926 118.498 119.600 -0.294 0.000 2.180 89 M HA 0.587 nan 4.480 nan 0.000 0.350 89 M C -1.342 174.689 176.300 -0.448 0.000 1.125 89 M CA -1.736 53.378 55.300 -0.311 0.000 1.031 89 M CB 1.913 34.301 32.600 -0.354 0.000 1.623 89 M HN -0.167 7.974 8.290 -0.247 0.000 0.451 90 Y N 3.906 124.117 120.300 -0.149 0.000 2.328 90 Y HA 0.264 nan 4.550 nan 0.000 0.337 90 Y C -1.188 174.814 175.900 0.170 0.000 1.008 90 Y CA -0.884 57.253 58.100 0.061 0.000 1.129 90 Y CB 1.445 39.906 38.460 0.002 0.000 1.185 90 Y HN 0.349 8.660 8.280 0.052 0.000 0.476 91 Y N 2.170 122.845 120.300 0.625 0.000 2.350 91 Y HA 0.428 nan 4.550 nan 0.000 0.338 91 Y C -1.091 174.993 175.900 0.305 0.000 0.961 91 Y CA -1.636 56.754 58.100 0.484 0.000 1.100 91 Y CB 2.364 41.122 38.460 0.497 0.000 1.179 91 Y HN 1.043 9.626 8.280 0.693 0.113 0.454 92 c N 1.595 120.156 118.600 -0.064 0.000 2.369 92 c HA 0.842 nan 4.570 nan 0.000 0.358 92 c C -1.595 172.363 174.090 -0.220 0.000 1.274 92 c CA -4.115 51.749 56.329 -0.776 0.000 1.935 92 c CB 0.387 42.072 42.510 -1.376 0.000 2.431 92 c HN 0.748 9.356 8.230 0.050 -0.349 0.545 93 A N 3.374 126.080 122.820 -0.190 0.000 2.359 93 A HA 0.673 nan 4.320 nan 0.000 0.303 93 A C -2.141 175.431 177.584 -0.021 0.000 1.066 93 A CA -1.542 50.386 52.037 -0.182 0.000 0.730 93 A CB 2.409 21.054 19.000 -0.592 0.000 1.211 93 A HN 1.004 8.910 8.150 -0.188 0.131 0.439 94 R N 4.279 124.766 120.500 -0.021 0.000 2.694 94 R HA -0.007 nan 4.340 nan 0.000 0.268 94 R C -0.794 175.559 176.300 0.088 0.000 1.061 94 R CA 0.267 56.364 56.100 -0.005 0.000 1.133 94 R CB 1.320 31.495 30.300 -0.208 0.000 1.020 94 R HN -0.139 8.113 8.270 -0.030 0.000 0.475 95 H N 4.749 123.858 119.070 0.064 0.000 2.562 95 H HA 0.011 nan 4.556 nan 0.000 0.314 95 H C -0.130 175.257 175.328 0.098 0.000 1.079 95 H CA -0.485 55.681 56.048 0.197 0.000 1.349 95 H CB 1.363 31.257 29.762 0.220 0.000 1.432 95 H HN -0.332 8.069 8.280 0.202 0.000 0.479 96 G N 4.686 113.237 108.800 -0.415 0.000 2.572 96 G HA2 -0.109 nan 3.960 nan 0.000 0.216 96 G HA3 -0.109 nan 3.960 nan 0.000 0.216 96 G C -1.570 173.081 174.900 -0.416 0.000 1.133 96 G CA 0.164 45.055 45.100 -0.347 0.000 0.791 96 G HN 0.104 8.215 8.290 -0.299 0.000 0.538 101 D N 3.776 124.074 120.400 -0.170 0.000 2.289 101 D HA -0.096 nan 4.640 nan 0.000 0.207 101 D C -0.388 175.636 176.300 -0.460 0.000 0.966 101 D CA 1.321 55.152 54.000 -0.282 0.000 0.868 101 D CB 0.835 41.434 40.800 -0.334 0.000 0.943 101 D HN 0.628 8.899 8.370 -0.166 0.000 0.514 102 Y N -1.485 118.812 120.300 -0.005 0.000 2.421 102 Y HA 0.223 nan 4.550 nan 0.000 0.339 102 Y C -2.112 173.860 175.900 0.121 0.000 0.996 102 Y CA -0.489 57.666 58.100 0.091 0.000 1.046 102 Y CB 3.102 41.531 38.460 -0.051 0.000 1.226 102 Y HN -0.915 7.286 8.280 -0.086 0.027 0.445 103 W N 0.810 122.171 121.300 0.101 0.000 2.761 103 W HA 0.440 nan 4.660 nan 0.000 0.340 103 W C -0.520 176.032 176.519 0.055 0.000 1.072 103 W CA -1.769 55.588 57.345 0.020 0.000 1.215 103 W CB 2.493 31.864 29.460 -0.149 0.000 1.420 103 W HN 0.068 8.625 8.180 0.629 0.000 0.519 104 G N -0.314 108.689 108.800 0.338 0.000 2.563 104 G HA2 0.133 nan 3.960 nan 0.000 0.283 104 G HA3 0.133 nan 3.960 nan 0.000 0.283 104 G C -0.608 174.499 174.900 0.345 0.000 1.309 104 G CA -0.755 44.509 45.100 0.274 0.000 1.022 104 G HN -0.359 8.146 8.290 0.360 0.000 0.501 105 Q N -1.224 118.743 119.800 0.279 0.000 2.297 105 Q HA -0.264 nan 4.340 nan 0.000 0.204 105 Q C 0.616 176.856 176.000 0.400 0.000 0.962 105 Q CA -0.138 55.835 55.803 0.283 0.000 0.879 105 Q CB 0.154 28.985 28.738 0.155 0.000 0.947 105 Q HN -0.246 8.180 8.270 0.209 -0.030 0.462 106 G N -1.035 107.992 108.800 0.378 0.000 2.722 106 G HA2 -0.428 nan 3.960 nan 0.000 0.686 106 G HA3 -0.428 nan 3.960 nan 0.000 0.686 106 G C -1.653 173.251 174.900 0.008 0.000 1.282 106 G CA -0.558 44.537 45.100 -0.009 0.000 0.817 106 G HN -0.511 8.453 8.290 0.395 -0.437 0.605 107 T N 0.666 115.215 114.554 -0.009 0.000 2.893 107 T HA 0.385 nan 4.350 nan 0.000 0.291 107 T C -1.205 173.493 174.700 -0.003 0.000 1.028 107 T CA -1.144 60.969 62.100 0.022 0.000 0.995 107 T CB 3.294 72.202 68.868 0.067 0.000 1.051 107 T HN -0.093 8.131 8.240 -0.027 0.000 0.470 108 T N 7.859 122.401 114.554 -0.020 0.000 2.817 108 T HA 0.478 nan 4.350 nan 0.000 0.293 108 T C -1.506 173.195 174.700 0.003 0.000 0.964 108 T CA -0.119 61.967 62.100 -0.025 0.000 1.085 108 T CB 0.529 69.362 68.868 -0.059 0.000 0.921 108 T HN -0.000 8.224 8.240 -0.027 0.000 0.502 109 V N 7.049 126.995 119.914 0.054 0.000 2.525 109 V HA 0.575 nan 4.120 nan 0.000 0.299 109 V C -1.447 174.684 176.094 0.061 0.000 1.034 109 V CA -0.600 61.740 62.300 0.067 0.000 0.863 109 V CB 2.545 34.456 31.823 0.148 0.000 0.999 109 V HN 0.250 8.478 8.190 0.063 0.000 0.423 110 T N 9.000 123.564 114.554 0.016 0.000 2.809 110 T HA 0.479 nan 4.350 nan 0.000 0.284 110 T C -1.606 173.133 174.700 0.065 0.000 0.992 110 T CA -0.942 61.174 62.100 0.026 0.000 0.957 110 T CB 1.250 70.075 68.868 -0.073 0.000 0.942 110 T HN 0.854 9.088 8.240 -0.010 0.000 0.439 111 V N 8.701 128.675 119.914 0.100 0.000 2.304 111 V HA 0.418 nan 4.120 nan 0.000 0.269 111 V C -1.789 174.388 176.094 0.138 0.000 1.036 111 V CA -0.758 61.604 62.300 0.103 0.000 0.840 111 V CB 0.036 31.917 31.823 0.095 0.000 1.036 111 V HN 0.527 8.782 8.190 0.109 0.000 0.466 112 S N 4.050 119.850 115.700 0.167 0.000 2.533 112 S HA 0.312 nan 4.470 nan 0.000 0.271 112 S C -0.576 174.116 174.600 0.153 0.000 1.143 112 S CA -0.990 57.327 58.200 0.196 0.000 0.891 112 S CB 1.814 65.237 63.200 0.370 0.000 1.105 112 S HN -0.042 8.360 8.310 0.152 0.000 0.468 113 S N 6.229 121.980 115.700 0.085 0.000 2.474 113 S HA -0.151 nan 4.470 nan 0.000 0.235 113 S C -0.141 174.477 174.600 0.031 0.000 0.997 113 S CA 1.196 59.424 58.200 0.047 0.000 0.949 113 S CB -0.011 63.200 63.200 0.019 0.000 0.766 113 S HN 0.440 8.792 8.310 0.070 0.000 0.517 114 A N 1.444 124.268 122.820 0.008 0.000 2.466 114 A HA -0.113 nan 4.320 nan 0.000 0.238 114 A C -1.097 176.512 177.584 0.042 0.000 1.074 114 A CA 0.263 52.245 52.037 -0.092 0.000 0.774 114 A CB 0.801 19.521 19.000 -0.466 0.000 1.015 114 A HN -0.697 7.412 8.150 0.033 0.061 0.498 115 K N 1.001 121.410 120.400 0.015 0.000 2.098 115 K HA 0.107 nan 4.320 nan 0.000 0.261 115 K C -0.615 176.101 176.600 0.193 0.000 0.987 115 K CA -0.431 55.913 56.287 0.095 0.000 0.916 115 K CB 1.260 33.790 32.500 0.051 0.000 1.039 115 K HN -0.013 8.203 8.250 -0.056 0.000 0.455 116 T N 2.763 117.452 114.554 0.225 0.000 2.888 116 T HA 0.021 nan 4.350 nan 0.000 0.301 116 T C -0.095 174.750 174.700 0.242 0.000 1.001 116 T CA 0.432 62.706 62.100 0.289 0.000 1.147 116 T CB 0.310 69.296 68.868 0.196 0.000 0.931 116 T HN 0.046 8.387 8.240 0.170 0.000 0.541 117 T N 7.193 121.931 114.554 0.307 0.000 2.841 117 T HA 0.320 nan 4.350 nan 0.000 0.285 117 T C -1.260 173.560 174.700 0.200 0.000 0.991 117 T CA -0.768 61.458 62.100 0.210 0.000 0.966 117 T CB 2.446 71.410 68.868 0.160 0.000 0.962 117 T HN -0.104 8.398 8.240 0.437 0.000 0.438 118 A N 5.457 128.359 122.820 0.137 0.000 2.462 118 A HA 0.377 nan 4.320 nan 0.000 0.243 118 A C -1.542 176.050 177.584 0.014 0.000 1.076 118 A CA -2.596 49.491 52.037 0.083 0.000 0.773 118 A CB -0.823 18.218 19.000 0.068 0.000 1.010 118 A HN 0.331 8.552 8.150 0.119 0.000 0.493 119 P HA 0.335 nan 4.420 nan 0.000 0.279 119 P C -1.484 175.759 177.300 -0.095 0.000 1.276 119 P CA -1.119 61.948 63.100 -0.056 0.000 0.801 119 P CB 1.084 32.685 31.700 -0.166 0.000 1.127 120 S N -0.188 115.423 115.700 -0.149 0.000 2.532 120 S HA 0.290 nan 4.470 nan 0.000 0.299 120 S C -1.549 172.723 174.600 -0.548 0.000 1.105 120 S CA -0.677 57.335 58.200 -0.314 0.000 1.018 120 S CB 2.797 65.829 63.200 -0.281 0.000 1.021 120 S HN 0.078 8.326 8.310 -0.103 0.000 0.483 121 V N 4.399 123.985 119.914 -0.546 0.000 2.483 121 V HA 0.583 nan 4.120 nan 0.000 0.295 121 V C -0.971 174.817 176.094 -0.511 0.000 1.035 121 V CA -0.804 61.224 62.300 -0.454 0.000 0.896 121 V CB 1.129 32.814 31.823 -0.230 0.000 0.986 121 V HN 0.257 8.199 8.190 -0.413 0.000 0.447 122 Y N 4.403 124.711 120.300 0.013 0.000 2.329 122 Y HA 0.424 nan 4.550 nan 0.000 0.328 122 Y C -2.351 173.574 175.900 0.042 0.000 0.992 122 Y CA -3.751 54.367 58.100 0.029 0.000 1.151 122 Y CB 2.135 40.615 38.460 0.034 0.000 1.150 122 Y HN 1.086 9.202 8.280 -0.109 0.099 0.450 123 P HA 0.144 nan 4.420 nan 0.000 0.269 123 P C -1.235 176.169 177.300 0.173 0.000 1.252 123 P CA 0.074 63.278 63.100 0.174 0.000 0.780 123 P CB -0.201 31.600 31.700 0.168 0.000 0.829 124 L N 6.410 127.733 121.223 0.167 0.000 2.389 124 L HA 0.115 nan 4.340 nan 0.000 0.265 124 L C -0.886 176.031 176.870 0.078 0.000 1.167 124 L CA -1.176 53.737 54.840 0.121 0.000 1.045 124 L CB -1.707 40.423 42.059 0.118 0.000 1.351 124 L HN 0.276 8.531 8.230 0.189 0.088 0.419 125 A N 4.128 127.001 122.820 0.088 0.000 2.366 125 A HA 0.213 nan 4.320 nan 0.000 0.249 125 A C -2.053 175.525 177.584 -0.010 0.000 1.084 125 A CA -2.216 49.853 52.037 0.053 0.000 0.794 125 A CB -0.721 18.410 19.000 0.217 0.000 1.034 125 A HN -0.271 7.948 8.150 0.115 0.000 0.491 126 P HA 0.012 nan 4.420 nan 0.000 0.274 126 P C -1.057 176.256 177.300 0.021 0.000 1.260 126 P CA -0.424 62.640 63.100 -0.060 0.000 0.793 126 P CB 0.425 32.051 31.700 -0.122 0.000 1.048 127 V N -6.354 113.569 119.914 0.016 0.000 2.788 127 V HA -0.066 nan 4.120 nan 0.000 0.307 127 V C 1.168 177.294 176.094 0.053 0.000 1.069 127 V CA 0.443 62.762 62.300 0.030 0.000 1.173 127 V CB -0.017 31.817 31.823 0.017 0.000 0.925 127 V HN -0.027 8.161 8.190 -0.003 0.000 0.492 128 C N 0.450 119.781 119.300 0.052 0.000 2.403 128 C HA -0.146 nan 4.460 nan 0.000 0.277 128 C C 1.520 176.541 174.990 0.051 0.000 1.248 128 C CA 0.272 59.324 59.018 0.058 0.000 1.762 128 C CB -1.348 26.418 27.740 0.043 0.000 2.014 128 C HN 0.285 8.541 8.230 0.042 0.000 0.486 129 G N 1.393 110.216 108.800 0.038 0.000 2.778 129 G HA2 -0.042 nan 3.960 nan 0.000 0.287 129 G HA3 -0.042 nan 3.960 nan 0.000 0.287 129 G C -1.280 173.645 174.900 0.041 0.000 0.747 129 G CA -0.712 44.407 45.100 0.033 0.000 1.961 129 G HN 0.144 8.439 8.290 0.033 0.015 0.539 134 T N 0.295 114.873 114.554 0.039 0.000 2.918 134 T HA 0.298 nan 4.350 nan 0.000 0.302 134 T C 0.139 174.856 174.700 0.028 0.000 1.045 134 T CA 0.050 62.176 62.100 0.044 0.000 1.114 134 T CB 1.393 70.289 68.868 0.046 0.000 0.965 134 T HN -0.011 8.218 8.240 0.038 0.033 0.540 135 G N 3.989 112.806 108.800 0.027 0.000 3.178 135 G HA2 0.033 nan 3.960 nan 0.000 0.134 135 G HA3 0.033 nan 3.960 nan 0.000 0.134 135 G C -1.397 173.513 174.900 0.017 0.000 1.143 135 G CA 0.818 45.929 45.100 0.017 0.000 1.487 135 G HN 0.121 8.433 8.290 0.037 0.000 0.711 136 S N -1.462 114.244 115.700 0.010 0.000 3.352 136 S HA 0.053 nan 4.470 nan 0.000 0.242 136 S C -1.109 173.489 174.600 -0.002 0.000 1.075 136 S CA 0.233 58.438 58.200 0.009 0.000 1.026 136 S CB 1.179 64.382 63.200 0.005 0.000 1.009 136 S HN -0.047 8.266 8.310 0.005 0.000 0.429 137 S N 3.373 119.066 115.700 -0.012 0.000 3.869 137 S HA 0.038 nan 4.470 nan 0.000 0.241 137 S C -0.864 173.706 174.600 -0.050 0.000 1.363 137 S CA -0.592 57.590 58.200 -0.030 0.000 0.894 137 S CB -0.786 62.398 63.200 -0.027 0.000 1.519 137 S HN -0.318 7.986 8.310 -0.009 0.000 0.470 138 V N 5.283 125.160 119.914 -0.061 0.000 2.149 138 V HA 0.056 nan 4.120 nan 0.000 0.245 138 V C -1.184 174.789 176.094 -0.201 0.000 1.349 138 V CA -0.991 61.242 62.300 -0.110 0.000 1.289 138 V CB -1.149 30.632 31.823 -0.070 0.000 1.401 138 V HN -0.421 7.712 8.190 -0.043 0.031 0.501 139 T N 7.949 122.405 114.554 -0.164 0.000 2.916 139 T HA 0.109 nan 4.350 nan 0.000 0.303 139 T C -0.664 173.894 174.700 -0.237 0.000 1.025 139 T CA 0.871 62.865 62.100 -0.177 0.000 1.142 139 T CB 0.192 68.998 68.868 -0.103 0.000 0.947 139 T HN -0.310 7.817 8.240 -0.119 0.041 0.544 140 L N 5.714 126.775 121.223 -0.269 0.000 2.194 140 L HA 0.864 nan 4.340 nan 0.000 0.248 140 L C -1.536 175.299 176.870 -0.058 0.000 1.071 140 L CA -2.017 52.681 54.840 -0.237 0.000 0.901 140 L CB 4.035 45.870 42.059 -0.373 0.000 1.497 140 L HN 0.786 8.736 8.230 -0.289 0.107 0.442 141 G N -3.015 105.875 108.800 0.150 0.000 2.451 141 G HA2 0.459 nan 3.960 nan 0.000 0.292 141 G HA3 0.459 nan 3.960 nan 0.000 0.292 141 G C -3.042 172.113 174.900 0.424 0.000 1.427 141 G CA 0.584 45.933 45.100 0.415 0.000 0.792 141 G HN -0.421 7.944 8.290 0.125 0.000 0.498 142 c N -2.882 115.928 118.600 0.350 0.000 2.782 142 c HA 0.873 nan 4.570 nan 0.000 0.328 142 c C -1.597 172.569 174.090 0.127 0.000 1.145 142 c CA -2.270 54.153 56.329 0.157 0.000 1.358 142 c CB 2.988 45.484 42.510 -0.024 0.000 1.841 142 c HN 0.452 8.929 8.230 0.412 0.000 0.477 143 L N 2.609 123.914 121.223 0.138 0.000 2.312 143 L HA 0.760 nan 4.340 nan 0.000 0.281 143 L C -1.652 175.246 176.870 0.046 0.000 1.070 143 L CA -1.045 53.882 54.840 0.144 0.000 0.805 143 L CB 2.589 44.797 42.059 0.250 0.000 1.174 143 L HN 0.508 8.839 8.230 0.169 0.000 0.434 144 V N 4.817 124.762 119.914 0.052 0.000 2.357 144 V HA 0.503 nan 4.120 nan 0.000 0.281 144 V C -2.089 174.072 176.094 0.111 0.000 1.015 144 V CA -1.349 60.948 62.300 -0.005 0.000 0.827 144 V CB 0.418 32.233 31.823 -0.015 0.000 1.018 144 V HN 1.011 9.266 8.190 0.109 0.000 0.432 145 K N 6.961 127.391 120.400 0.051 0.000 2.318 145 K HA 0.768 nan 4.320 nan 0.000 0.249 145 K C -0.692 175.976 176.600 0.114 0.000 0.942 145 K CA -2.147 54.215 56.287 0.126 0.000 0.808 145 K CB 4.083 36.681 32.500 0.163 0.000 1.189 145 K HN 0.878 9.064 8.250 -0.107 0.000 0.428 146 G N 5.258 114.118 108.800 0.099 0.000 2.462 146 G HA2 -0.401 nan 3.960 nan 0.000 0.283 146 G HA3 -0.401 nan 3.960 nan 0.000 0.283 146 G C -2.053 172.922 174.900 0.125 0.000 1.043 146 G CA 0.573 45.713 45.100 0.066 0.000 1.300 146 G HN 0.240 8.574 8.290 0.073 0.000 0.518 147 Y N -2.429 117.914 120.300 0.071 0.000 2.562 147 Y HA 0.864 nan 4.550 nan 0.000 0.345 147 Y C -3.037 173.048 175.900 0.309 0.000 1.045 147 Y CA -3.409 54.695 58.100 0.006 0.000 1.028 147 Y CB 2.490 40.757 38.460 -0.322 0.000 1.297 147 Y HN -0.693 7.575 8.280 -0.135 -0.068 0.463 148 F N 0.574 120.716 119.950 0.320 0.000 2.604 148 F HA 0.553 nan 4.527 nan 0.000 0.316 148 F C -2.874 173.213 175.800 0.479 0.000 1.136 148 F CA -2.684 55.546 58.000 0.383 0.000 0.989 148 F CB 4.116 43.247 39.000 0.218 0.000 1.258 148 F HN 0.160 8.755 8.300 0.492 0.000 0.451 149 P HA 0.287 nan 4.420 nan 0.000 0.330 149 P C -1.514 175.744 177.300 -0.071 0.000 1.274 149 P CA -1.432 61.334 63.100 -0.556 0.000 0.802 149 P CB 1.941 33.067 31.700 -0.956 0.000 1.384 150 E N -1.561 118.434 120.200 -0.343 0.000 2.415 150 E HA 0.052 nan 4.350 nan 0.000 0.262 150 E C -1.674 174.855 176.600 -0.120 0.000 1.038 150 E CA -0.040 56.227 56.400 -0.222 0.000 0.921 150 E CB -0.381 29.112 29.700 -0.345 0.000 0.950 150 E HN 0.269 8.327 8.360 -0.503 0.000 0.438 151 P HA 0.590 nan 4.420 nan 0.000 0.320 151 P C -2.119 175.152 177.300 -0.048 0.000 1.236 151 P CA -1.490 61.582 63.100 -0.046 0.000 0.892 151 P CB 2.781 34.444 31.700 -0.063 0.000 1.360 152 V N -8.382 111.456 119.914 -0.127 0.000 3.040 152 V HA 0.634 nan 4.120 nan 0.000 0.312 152 V C -0.391 175.625 176.094 -0.131 0.000 1.115 152 V CA -2.718 59.474 62.300 -0.180 0.000 0.998 152 V CB 2.578 34.124 31.823 -0.461 0.000 1.042 152 V HN 0.080 8.205 8.190 -0.109 0.000 0.433 153 T N 5.827 120.309 114.554 -0.120 0.000 2.809 153 T HA 0.501 nan 4.350 nan 0.000 0.296 153 T C -1.788 172.838 174.700 -0.122 0.000 1.015 153 T CA -0.102 61.941 62.100 -0.096 0.000 0.954 153 T CB 0.152 68.976 68.868 -0.072 0.000 0.950 153 T HN 0.281 8.446 8.240 -0.124 0.000 0.450 163 S N -2.660 113.077 115.700 0.061 0.000 3.270 163 S HA -0.388 nan 4.470 nan 0.000 0.293 163 S C 0.122 174.742 174.600 0.033 0.000 1.278 163 S CA 1.527 59.745 58.200 0.029 0.000 1.038 163 S CB -1.099 62.115 63.200 0.024 0.000 1.218 163 S HN 0.543 8.866 8.310 0.056 0.021 0.659 164 G N -1.959 106.876 108.800 0.059 0.000 2.617 164 G HA2 -0.292 nan 3.960 nan 0.000 0.197 164 G HA3 -0.292 nan 3.960 nan 0.000 0.197 164 G C 0.507 175.445 174.900 0.063 0.000 1.017 164 G CA 0.004 45.136 45.100 0.054 0.000 0.713 164 G HN 0.159 8.322 8.290 0.090 0.181 0.481 165 S N 3.370 119.108 115.700 0.063 0.000 2.351 165 S HA -0.328 nan 4.470 nan 0.000 0.220 165 S C 0.377 175.010 174.600 0.055 0.000 1.035 165 S CA 2.210 60.442 58.200 0.053 0.000 1.031 165 S CB 0.259 63.489 63.200 0.050 0.000 0.928 165 S HN -0.509 7.840 8.310 0.064 0.000 0.433 166 L N 1.151 122.423 121.223 0.082 0.000 2.565 166 L HA -0.086 nan 4.340 nan 0.000 0.275 166 L C -1.311 175.589 176.870 0.050 0.000 1.137 166 L CA 0.262 55.134 54.840 0.053 0.000 0.915 166 L CB -0.275 41.819 42.059 0.060 0.000 1.232 166 L HN -0.662 7.635 8.230 0.113 0.000 0.473 167 S N 4.154 119.856 115.700 0.002 0.000 2.687 167 S HA 0.126 nan 4.470 nan 0.000 0.247 167 S C -0.339 174.220 174.600 -0.068 0.000 1.050 167 S CA -0.152 58.041 58.200 -0.011 0.000 1.063 167 S CB 0.972 64.171 63.200 -0.003 0.000 1.039 167 S HN -0.298 8.007 8.310 -0.009 0.000 0.580 168 S N 0.943 116.596 115.700 -0.079 0.000 2.475 168 S HA 0.090 nan 4.470 nan 0.000 0.281 168 S C 0.391 174.910 174.600 -0.134 0.000 1.198 168 S CA -0.402 57.740 58.200 -0.097 0.000 1.063 168 S CB 0.296 63.457 63.200 -0.065 0.000 0.972 168 S HN -0.551 7.721 8.310 -0.064 0.000 0.486 172 H N 1.560 120.570 119.070 -0.099 0.000 2.954 172 H HA 0.290 nan 4.556 nan 0.000 0.361 172 H C -1.999 173.138 175.328 -0.318 0.000 1.122 172 H CA -0.544 55.346 56.048 -0.263 0.000 1.217 172 H CB 4.706 34.241 29.762 -0.377 0.000 1.776 172 H HN 0.196 8.536 8.280 0.101 0.000 0.533 173 T N 4.784 119.167 114.554 -0.285 0.000 2.841 173 T HA 0.507 nan 4.350 nan 0.000 0.285 173 T C -1.170 173.353 174.700 -0.295 0.000 0.991 173 T CA -0.776 61.220 62.100 -0.174 0.000 0.966 173 T CB 0.922 69.788 68.868 -0.004 0.000 0.962 173 T HN 0.151 8.227 8.240 -0.275 0.000 0.438 174 F N 5.966 125.991 119.950 0.126 0.000 2.404 174 F HA 0.324 nan 4.527 nan 0.000 0.345 174 F C -1.555 174.305 175.800 0.100 0.000 1.110 174 F CA -2.571 55.493 58.000 0.107 0.000 1.130 174 F CB 0.524 39.584 39.000 0.100 0.000 1.129 174 F HN 0.314 8.787 8.300 0.289 0.000 0.500 175 P HA -0.184 nan 4.420 nan 0.000 0.250 175 P C -1.386 176.040 177.300 0.209 0.000 1.161 175 P CA 0.464 63.670 63.100 0.177 0.000 0.863 175 P CB -0.277 31.515 31.700 0.153 0.000 0.827 176 A N 5.568 128.514 122.820 0.210 0.000 2.586 176 A HA -0.028 nan 4.320 nan 0.000 0.231 176 A C -1.221 176.523 177.584 0.266 0.000 1.055 176 A CA 0.812 53.000 52.037 0.253 0.000 0.756 176 A CB 0.987 20.159 19.000 0.287 0.000 0.988 176 A HN 0.002 8.261 8.150 0.181 0.000 0.509 177 V N 2.227 122.297 119.914 0.261 0.000 3.102 177 V HA 0.518 nan 4.120 nan 0.000 0.312 177 V C -2.151 174.006 176.094 0.105 0.000 1.135 177 V CA -2.276 60.146 62.300 0.203 0.000 1.022 177 V CB 4.403 36.291 31.823 0.110 0.000 1.056 177 V HN 0.562 8.890 8.190 0.230 0.000 0.436 178 L N 0.744 121.916 121.223 -0.086 0.000 2.346 178 L HA 0.890 nan 4.340 nan 0.000 0.274 178 L C -1.794 174.955 176.870 -0.202 0.000 1.007 178 L CA -2.343 52.291 54.840 -0.343 0.000 0.818 178 L CB 1.715 43.263 42.059 -0.853 0.000 1.284 178 L HN -0.008 8.206 8.230 -0.027 0.000 0.424 179 Q N 3.778 123.461 119.800 -0.194 0.000 2.294 179 Q HA 0.219 nan 4.340 nan 0.000 0.264 179 Q C -0.556 175.358 176.000 -0.144 0.000 0.992 179 Q CA -0.254 55.471 55.803 -0.129 0.000 0.747 179 Q CB 2.028 30.718 28.738 -0.080 0.000 1.262 179 Q HN 0.515 8.647 8.270 -0.230 0.000 0.452 184 L N -0.027 121.012 121.223 -0.308 0.000 2.422 184 L HA 0.306 nan 4.340 nan 0.000 0.264 184 L C -2.130 174.552 176.870 -0.314 0.000 0.984 184 L CA -0.266 54.445 54.840 -0.215 0.000 0.819 184 L CB 3.155 45.141 42.059 -0.121 0.000 1.330 184 L HN -0.789 7.202 8.230 -0.294 0.063 0.410 185 Y N 1.232 121.361 120.300 -0.284 0.000 2.403 185 Y HA 0.488 nan 4.550 nan 0.000 0.323 185 Y C -0.839 174.829 175.900 -0.387 0.000 1.226 185 Y CA -0.667 57.145 58.100 -0.481 0.000 1.235 185 Y CB 2.832 40.624 38.460 -1.113 0.000 1.248 185 Y HN 0.146 8.336 8.280 -0.151 0.000 0.489 186 T N 1.627 116.200 114.554 0.033 0.000 3.032 186 T HA 0.685 nan 4.350 nan 0.000 0.312 186 T C -2.493 172.344 174.700 0.230 0.000 1.078 186 T CA -0.083 62.100 62.100 0.138 0.000 1.028 186 T CB 2.205 71.123 68.868 0.083 0.000 1.091 186 T HN 0.656 8.966 8.240 0.117 0.000 0.457 187 L N 4.376 125.768 121.223 0.281 0.000 2.434 187 L HA 0.718 nan 4.340 nan 0.000 0.260 187 L C -3.381 173.620 176.870 0.219 0.000 0.983 187 L CA -1.382 53.618 54.840 0.267 0.000 0.820 187 L CB 3.769 46.010 42.059 0.302 0.000 1.361 187 L HN 1.133 9.423 8.230 0.278 0.108 0.410 188 S N 1.037 116.902 115.700 0.275 0.000 2.599 188 S HA 0.740 nan 4.470 nan 0.000 0.287 188 S C -2.141 172.763 174.600 0.507 0.000 1.105 188 S CA -1.790 56.589 58.200 0.298 0.000 0.899 188 S CB 2.821 66.132 63.200 0.186 0.000 1.100 188 S HN 0.203 8.722 8.310 0.349 0.000 0.482 189 S N -0.383 115.587 115.700 0.450 0.000 2.547 189 S HA 0.668 nan 4.470 nan 0.000 0.281 189 S C -2.242 172.727 174.600 0.614 0.000 1.118 189 S CA -1.619 56.886 58.200 0.507 0.000 0.947 189 S CB 2.077 65.531 63.200 0.423 0.000 1.053 189 S HN 0.050 8.575 8.310 0.358 0.000 0.482 190 S N 4.703 120.704 115.700 0.501 0.000 2.552 190 S HA 0.588 nan 4.470 nan 0.000 0.314 190 S C -1.924 172.712 174.600 0.060 0.000 1.099 190 S CA -1.733 56.647 58.200 0.301 0.000 1.070 190 S CB 2.449 65.831 63.200 0.303 0.000 0.998 190 S HN 0.445 8.891 8.310 0.396 0.102 0.474 191 V N 4.594 124.318 119.914 -0.317 0.000 2.328 191 V HA 0.387 nan 4.120 nan 0.000 0.278 191 V C -1.290 174.605 176.094 -0.331 0.000 1.021 191 V CA -2.107 59.861 62.300 -0.552 0.000 0.838 191 V CB 2.232 33.269 31.823 -1.310 0.000 0.999 191 V HN 0.417 8.296 8.190 -0.347 0.102 0.447 192 T N 10.597 125.056 114.554 -0.159 0.000 4.098 192 T HA 0.150 nan 4.350 nan 0.000 0.291 192 T C -0.363 174.258 174.700 -0.132 0.000 1.440 192 T CA -0.470 61.561 62.100 -0.114 0.000 1.164 192 T CB -1.739 67.116 68.868 -0.021 0.000 1.313 192 T HN 0.221 8.312 8.240 -0.078 0.103 0.951 193 V N 3.735 123.534 119.914 -0.192 0.000 3.237 193 V HA -0.015 nan 4.120 nan 0.000 0.305 193 V C -0.804 175.242 176.094 -0.080 0.000 1.096 193 V CA -0.374 61.840 62.300 -0.144 0.000 1.130 193 V CB 2.153 33.879 31.823 -0.162 0.000 1.048 193 V HN -0.607 7.373 8.190 -0.258 0.055 0.484 194 T N -2.238 112.291 114.554 -0.042 0.000 2.913 194 T HA 0.130 nan 4.350 nan 0.000 0.297 194 T C 1.765 176.474 174.700 0.015 0.000 1.029 194 T CA -0.312 61.780 62.100 -0.013 0.000 1.104 194 T CB 0.741 69.607 68.868 -0.005 0.000 0.964 194 T HN -0.018 8.197 8.240 -0.042 0.000 0.532 195 S N 4.476 120.188 115.700 0.020 0.000 2.404 195 S HA -0.556 nan 4.470 nan 0.000 0.230 195 S C 0.178 174.818 174.600 0.067 0.000 1.046 195 S CA 2.220 60.446 58.200 0.045 0.000 1.135 195 S CB -0.372 62.848 63.200 0.033 0.000 1.056 195 S HN 0.209 8.525 8.310 0.009 0.000 0.426 199 W N 6.309 127.611 121.300 0.002 0.000 2.290 199 W HA -0.328 nan 4.660 nan 0.000 0.323 199 W C -2.635 173.893 176.519 0.014 0.000 1.260 199 W CA 1.835 59.183 57.345 0.005 0.000 1.266 199 W CB -1.763 27.700 29.460 0.005 0.000 1.149 199 W HN 0.188 8.549 8.180 0.303 0.000 0.482 203 Q N 4.527 124.347 119.800 0.033 0.000 2.340 203 Q HA 0.080 nan 4.340 nan 0.000 0.259 203 Q C -1.240 174.813 176.000 0.089 0.000 0.964 203 Q CA -0.556 55.281 55.803 0.056 0.000 0.900 203 Q CB 1.246 30.025 28.738 0.068 0.000 1.228 203 Q HN -0.131 8.172 8.270 0.054 0.000 0.449 204 S N 4.190 119.933 115.700 0.072 0.000 2.714 204 S HA -0.214 nan 4.470 nan 0.000 0.318 204 S C -0.031 174.664 174.600 0.158 0.000 1.219 204 S CA 0.844 59.103 58.200 0.099 0.000 1.175 204 S CB -0.091 63.151 63.200 0.070 0.000 0.961 204 S HN 0.346 8.686 8.310 0.049 0.000 0.518 205 I N 6.077 126.792 120.570 0.241 0.000 2.312 205 I HA 0.048 nan 4.170 nan 0.000 0.291 205 I C -0.929 175.377 176.117 0.315 0.000 1.031 205 I CA -0.336 61.145 61.300 0.301 0.000 1.293 205 I CB 0.391 38.603 38.000 0.354 0.000 1.403 205 I HN -0.277 8.099 8.210 0.275 0.000 0.484 209 N N 6.440 124.941 118.700 -0.331 0.000 2.446 209 N HA 0.617 nan 4.740 nan 0.000 0.265 209 N C -2.282 173.094 175.510 -0.223 0.000 0.975 209 N CA 0.012 52.941 53.050 -0.202 0.000 0.928 209 N CB 2.795 41.205 38.487 -0.129 0.000 1.160 209 N HN 0.256 8.348 8.380 -0.480 0.000 0.495 210 V N 3.927 123.733 119.914 -0.179 0.000 2.709 210 V HA 0.756 nan 4.120 nan 0.000 0.308 210 V C -2.387 173.631 176.094 -0.127 0.000 1.062 210 V CA -1.281 60.913 62.300 -0.175 0.000 0.901 210 V CB 3.967 35.666 31.823 -0.207 0.000 1.003 210 V HN 0.727 8.827 8.190 -0.150 0.000 0.425 211 A N 5.600 128.352 122.820 -0.112 0.000 2.414 211 A HA 0.867 nan 4.320 nan 0.000 0.306 211 A C -2.820 174.744 177.584 -0.035 0.000 1.054 211 A CA -1.650 50.347 52.037 -0.067 0.000 0.724 211 A CB 3.297 22.261 19.000 -0.059 0.000 1.267 211 A HN 0.621 8.693 8.150 -0.129 0.000 0.418 212 H N 3.029 122.016 119.070 -0.138 0.000 2.658 212 H HA 0.492 nan 4.556 nan 0.000 0.337 212 H C -1.390 173.887 175.328 -0.086 0.000 1.009 212 H CA -3.521 52.440 56.048 -0.144 0.000 1.231 212 H CB 3.699 33.377 29.762 -0.140 0.000 1.508 212 H HN 0.535 8.736 8.280 0.042 0.104 0.517 213 P HA -0.142 nan 4.420 nan 0.000 0.212 213 P C 0.893 178.035 177.300 -0.264 0.000 1.180 213 P CA 2.571 65.525 63.100 -0.243 0.000 0.906 213 P CB 0.217 31.784 31.700 -0.221 0.000 0.782 214 A N -3.296 119.277 122.820 -0.412 0.000 2.139 214 A HA -0.207 nan 4.320 nan 0.000 0.221 214 A C 0.372 177.890 177.584 -0.110 0.000 1.159 214 A CA 2.313 54.202 52.037 -0.248 0.000 0.662 214 A CB -0.588 18.263 19.000 -0.247 0.000 0.796 214 A HN 0.541 8.333 8.150 -0.597 0.000 0.463 215 S N -6.624 109.026 115.700 -0.082 0.000 2.733 215 S HA 0.006 nan 4.470 nan 0.000 0.247 215 S C -0.257 174.363 174.600 0.033 0.000 1.043 215 S CA -0.954 57.280 58.200 0.057 0.000 1.066 215 S CB 0.922 64.251 63.200 0.216 0.000 1.045 215 S HN -0.427 7.697 8.310 -0.198 0.067 0.586 216 S N 1.409 117.102 115.700 -0.012 0.000 3.524 216 S HA -0.440 nan 4.470 nan 0.000 0.377 216 S C -0.969 173.637 174.600 0.009 0.000 0.949 216 S CA 1.120 59.313 58.200 -0.011 0.000 1.264 216 S CB -1.486 61.708 63.200 -0.010 0.000 0.918 216 S HN 0.115 8.259 8.310 -0.059 0.130 0.517 217 T N 1.425 115.994 114.554 0.025 0.000 2.833 217 T HA 0.216 nan 4.350 nan 0.000 0.297 217 T C -1.452 173.244 174.700 -0.008 0.000 1.015 217 T CA -1.008 61.103 62.100 0.018 0.000 0.963 217 T CB 1.364 70.254 68.868 0.037 0.000 0.955 217 T HN -0.154 8.106 8.240 0.034 0.000 0.449 218 K N 6.618 127.006 120.400 -0.020 0.000 2.425 218 K HA 0.622 nan 4.320 nan 0.000 0.259 218 K C -1.356 175.220 176.600 -0.040 0.000 0.978 218 K CA -0.828 55.438 56.287 -0.035 0.000 0.883 218 K CB 1.309 33.791 32.500 -0.029 0.000 1.110 218 K HN 0.291 8.532 8.250 -0.015 0.000 0.436 219 V N 6.360 126.238 119.914 -0.059 0.000 2.680 219 V HA 0.280 nan 4.120 nan 0.000 0.309 219 V C -1.871 174.181 176.094 -0.071 0.000 1.052 219 V CA -1.227 61.037 62.300 -0.060 0.000 0.908 219 V CB 3.401 35.179 31.823 -0.075 0.000 1.001 219 V HN 0.971 9.116 8.190 -0.075 0.000 0.431 220 D N 4.342 124.713 120.400 -0.049 0.000 2.420 220 D HA 0.310 nan 4.640 nan 0.000 0.255 220 D C -1.189 175.098 176.300 -0.023 0.000 1.185 220 D CA -0.912 53.060 54.000 -0.045 0.000 0.904 220 D CB 1.222 42.008 40.800 -0.023 0.000 1.102 220 D HN 0.122 8.472 8.370 -0.034 0.000 0.534 221 K N 3.353 123.732 120.400 -0.034 0.000 2.284 221 K HA 0.172 nan 4.320 nan 0.000 0.287 221 K C -0.743 175.887 176.600 0.051 0.000 1.081 221 K CA -1.966 54.326 56.287 0.008 0.000 0.910 221 K CB 0.554 33.056 32.500 0.004 0.000 1.088 221 K HN 0.050 8.256 8.250 -0.074 0.000 0.478 222 K N 5.344 125.789 120.400 0.075 0.000 2.368 222 K HA 0.139 nan 4.320 nan 0.000 0.282 222 K C -0.050 176.649 176.600 0.165 0.000 1.035 222 K CA 0.053 56.411 56.287 0.118 0.000 0.973 222 K CB 0.661 33.219 32.500 0.096 0.000 0.957 222 K HN 0.337 8.623 8.250 0.060 0.000 0.474 227 P HA -0.046 nan 4.420 nan 0.000 0.264 227 P C -0.665 176.731 177.300 0.161 0.000 1.193 227 P CA -0.086 63.123 63.100 0.182 0.000 0.763 227 P CB 0.601 32.190 31.700 -0.185 0.000 0.810 228 R N 5.294 125.921 120.500 0.212 0.000 2.441 228 R HA -0.048 nan 4.340 nan 0.000 0.300 228 R C 0.028 176.382 176.300 0.090 0.000 1.284 228 R CA -0.222 55.954 56.100 0.128 0.000 1.069 228 R CB -0.695 29.677 30.300 0.121 0.000 1.087 228 R HN 0.286 8.745 8.270 0.315 0.000 0.519 229 G N 4.416 113.251 108.800 0.058 0.000 2.606 229 G HA2 0.154 nan 3.960 nan 0.000 0.252 229 G HA3 0.154 nan 3.960 nan 0.000 0.252 229 G C -1.945 172.974 174.900 0.032 0.000 1.206 229 G CA -1.428 43.694 45.100 0.036 0.000 0.861 229 G HN -0.521 7.802 8.290 0.055 0.000 0.561 230 P HA 0.059 nan 4.420 nan 0.000 0.267 230 P C -0.472 176.838 177.300 0.016 0.000 1.209 230 P CA 0.048 63.160 63.100 0.020 0.000 0.763 230 P CB 0.587 32.297 31.700 0.016 0.000 0.816 231 T N 4.463 119.026 114.554 0.015 0.000 2.926 231 T HA 0.022 nan 4.350 nan 0.000 0.307 231 T C 0.082 174.788 174.700 0.009 0.000 1.059 231 T CA 0.155 62.262 62.100 0.012 0.000 1.122 231 T CB 0.212 69.087 68.868 0.011 0.000 0.972 231 T HN -0.018 8.233 8.240 0.017 0.000 0.545 236 P HA 0.424 nan 4.420 nan 0.000 0.332 236 P C -1.322 175.979 177.300 0.001 0.000 1.348 236 P CA -0.226 62.874 63.100 0.001 0.000 0.840 236 P CB 1.304 33.005 31.700 0.001 0.000 2.049 237 C N -0.572 118.729 119.300 0.001 0.000 2.783 237 C HA 0.347 nan 4.460 nan 0.000 0.312 237 C C -1.785 173.206 174.990 0.002 0.000 1.182 237 C CA -1.962 57.057 59.018 0.001 0.000 1.432 237 C CB -0.352 27.389 27.740 0.000 0.000 1.933 237 C HN -0.002 8.228 8.230 0.001 0.000 0.473 238 P HA 0.204 nan 4.420 nan 0.000 0.280 238 P C -2.310 174.991 177.300 0.002 0.000 1.278 238 P CA -0.875 62.227 63.100 0.002 0.000 0.787 238 P CB -0.106 31.596 31.700 0.002 0.000 1.163 239 P HA -0.079 nan 4.420 nan 0.000 0.266 239 P C -0.380 176.919 177.300 -0.000 0.000 1.215 239 P CA -0.288 62.812 63.100 0.001 0.000 0.763 239 P CB 0.329 32.030 31.700 0.001 0.000 0.806 240 C N 6.181 125.480 119.300 -0.001 0.000 2.996 240 C HA -0.123 nan 4.460 nan 0.000 0.419 240 C C 0.056 175.045 174.990 -0.003 0.000 1.081 240 C CA -0.328 58.689 59.018 -0.002 0.000 1.160 240 C CB -2.260 25.478 27.740 -0.003 0.000 1.687 240 C HN 0.407 8.637 8.230 -0.001 0.000 0.575 241 K N 1.529 121.927 120.400 -0.003 0.000 3.100 241 K HA -0.321 nan 4.320 nan 0.000 0.261 241 K C -0.273 176.324 176.600 -0.004 0.000 0.920 241 K CA 0.680 56.965 56.287 -0.003 0.000 0.683 241 K CB -2.034 30.464 32.500 -0.004 0.000 1.349 241 K HN 0.322 8.540 8.250 -0.002 0.030 0.473 242 C N 0.430 119.728 119.300 -0.004 0.000 2.629 242 C HA 0.141 nan 4.460 nan 0.000 0.410 242 C C -0.382 174.605 174.990 -0.004 0.000 1.339 242 C CA -1.237 57.778 59.018 -0.004 0.000 1.810 242 C CB -0.396 27.342 27.740 -0.004 0.000 2.549 242 C HN 0.189 8.399 8.230 -0.003 0.018 0.589 243 P HA 0.071 nan 4.420 nan 0.000 0.323 243 P C -1.185 176.112 177.300 -0.005 0.000 1.319 243 P CA -0.399 62.697 63.100 -0.005 0.000 0.741 243 P CB 0.388 32.084 31.700 -0.007 0.000 1.545 244 A N -1.188 121.629 122.820 -0.005 0.000 2.406 244 A HA 0.150 nan 4.320 nan 0.000 0.243 244 A C -0.976 176.604 177.584 -0.006 0.000 1.082 244 A CA -1.131 50.904 52.037 -0.004 0.000 0.786 244 A CB -0.689 18.308 19.000 -0.004 0.000 1.029 244 A HN -0.047 8.099 8.150 -0.005 0.000 0.495 245 P HA -0.119 nan 4.420 nan 0.000 0.255 245 P C -1.673 175.621 177.300 -0.011 0.000 1.161 245 P CA 0.124 63.219 63.100 -0.007 0.000 0.768 245 P CB -0.053 31.643 31.700 -0.006 0.000 0.746 246 N N 1.460 120.152 118.700 -0.014 0.000 2.273 246 N HA -0.057 nan 4.740 nan 0.000 0.231 246 N C -1.462 174.034 175.510 -0.024 0.000 1.134 246 N CA 0.036 53.075 53.050 -0.019 0.000 0.856 246 N CB -0.166 38.310 38.487 -0.019 0.000 1.068 246 N HN 0.368 8.740 8.380 -0.013 0.000 0.510 247 L N -7.007 114.203 121.223 -0.022 0.000 3.020 247 L HA 0.221 nan 4.340 nan 0.000 0.273 247 L C -2.225 174.633 176.870 -0.020 0.000 1.018 247 L CA 0.292 55.116 54.840 -0.026 0.000 0.950 247 L CB 0.983 43.025 42.059 -0.029 0.000 1.510 247 L HN -0.599 7.547 8.230 -0.017 0.074 0.404 248 L N -1.487 119.723 121.223 -0.022 0.000 3.176 248 L HA 0.203 nan 4.340 nan 0.000 0.294 248 L C -0.494 176.366 176.870 -0.016 0.000 0.981 248 L CA 0.078 54.908 54.840 -0.015 0.000 1.015 248 L CB 2.794 44.846 42.059 -0.012 0.000 1.591 248 L HN 0.047 8.260 8.230 -0.029 0.000 0.371 249 G N 0.587 109.382 108.800 -0.008 0.000 2.522 249 G HA2 0.286 nan 3.960 nan 0.000 0.318 249 G HA3 0.286 nan 3.960 nan 0.000 0.318 249 G C -1.934 172.966 174.900 -0.000 0.000 1.192 249 G CA 0.145 45.242 45.100 -0.005 0.000 0.988 249 G HN 0.209 8.496 8.290 -0.005 0.000 0.480 250 G N 1.923 110.722 108.800 -0.001 0.000 2.818 250 G HA2 0.126 nan 3.960 nan 0.000 0.109 250 G HA3 0.126 nan 3.960 nan 0.000 0.109 250 G C -3.239 171.666 174.900 0.009 0.000 1.206 250 G CA 0.626 45.729 45.100 0.006 0.000 1.243 250 G HN -0.090 8.196 8.290 -0.008 0.000 0.609 251 P HA 0.022 nan 4.420 nan 0.000 0.267 251 P C -1.330 175.965 177.300 -0.008 0.000 1.200 251 P CA -0.234 62.873 63.100 0.012 0.000 0.772 251 P CB 0.601 32.303 31.700 0.004 0.000 0.855 252 S N 0.145 115.855 115.700 0.016 0.000 2.566 252 S HA 0.313 nan 4.470 nan 0.000 0.298 252 S C -1.677 172.878 174.600 -0.074 0.000 1.083 252 S CA -1.039 57.125 58.200 -0.060 0.000 0.978 252 S CB 2.979 66.191 63.200 0.020 0.000 1.073 252 S HN 0.182 8.412 8.310 0.063 0.118 0.491 253 V N 2.142 121.879 119.914 -0.295 0.000 2.604 253 V HA 0.814 nan 4.120 nan 0.000 0.305 253 V C -1.849 173.942 176.094 -0.505 0.000 1.043 253 V CA -1.679 60.480 62.300 -0.234 0.000 0.888 253 V CB 2.257 33.960 31.823 -0.200 0.000 0.995 253 V HN -0.014 7.920 8.190 -0.427 0.000 0.429 254 F N 7.606 127.429 119.950 -0.211 0.000 2.588 254 F HA 0.408 nan 4.527 nan 0.000 0.310 254 F C -1.841 173.662 175.800 -0.495 0.000 1.082 254 F CA -0.957 56.835 58.000 -0.347 0.000 0.929 254 F CB 4.143 42.890 39.000 -0.422 0.000 1.254 254 F HN 0.465 8.803 8.300 0.063 0.000 0.455 255 I N 0.894 121.258 120.570 -0.343 0.000 2.646 255 I HA 0.657 nan 4.170 nan 0.000 0.299 255 I C -2.094 173.807 176.117 -0.360 0.000 1.036 255 I CA -1.472 59.667 61.300 -0.269 0.000 1.074 255 I CB 3.517 41.498 38.000 -0.032 0.000 1.258 255 I HN -0.010 8.046 8.210 -0.256 0.000 0.430 256 F N 5.001 125.028 119.950 0.127 0.000 2.556 256 F HA 0.494 nan 4.527 nan 0.000 0.314 256 F C -2.661 173.123 175.800 -0.025 0.000 1.106 256 F CA -3.782 54.251 58.000 0.054 0.000 0.911 256 F CB 2.264 41.271 39.000 0.012 0.000 1.190 256 F HN 0.729 9.080 8.300 0.085 0.000 0.448 257 P HA 0.344 nan 4.420 nan 0.000 0.278 257 P C -2.250 174.839 177.300 -0.352 0.000 1.238 257 P CA -1.826 61.158 63.100 -0.193 0.000 0.794 257 P CB -0.432 31.260 31.700 -0.012 0.000 0.955 258 P HA 0.023 nan 4.420 nan 0.000 0.274 258 P C -1.078 175.973 177.300 -0.415 0.000 1.246 258 P CA -0.569 62.213 63.100 -0.529 0.000 0.795 258 P CB 0.696 31.975 31.700 -0.702 0.000 1.006 259 K N 0.207 120.433 120.400 -0.290 0.000 2.298 259 K HA 0.075 nan 4.320 nan 0.000 0.280 259 K C 2.111 178.588 176.600 -0.206 0.000 1.032 259 K CA -1.305 54.859 56.287 -0.204 0.000 0.958 259 K CB -0.194 32.219 32.500 -0.146 0.000 0.978 259 K HN -0.010 8.076 8.250 -0.274 0.000 0.472 260 I N 2.201 122.690 120.570 -0.136 0.000 2.191 260 I HA -0.571 nan 4.170 nan 0.000 0.248 260 I C 1.376 177.416 176.117 -0.128 0.000 1.061 260 I CA 3.775 65.017 61.300 -0.098 0.000 1.329 260 I CB -0.778 37.205 38.000 -0.027 0.000 1.024 260 I HN 0.525 8.670 8.210 -0.108 0.000 0.423 261 K N 0.079 120.368 120.400 -0.185 0.000 2.025 261 K HA -0.352 nan 4.320 nan 0.000 0.207 261 K C 1.788 178.275 176.600 -0.189 0.000 1.049 261 K CA 3.511 59.640 56.287 -0.263 0.000 0.933 261 K CB -0.608 31.549 32.500 -0.572 0.000 0.714 261 K HN -0.197 7.931 8.250 -0.173 0.018 0.438 262 D N -0.828 119.448 120.400 -0.207 0.000 2.116 262 D HA -0.342 nan 4.640 nan 0.000 0.193 262 D C 2.227 178.399 176.300 -0.213 0.000 0.998 262 D CA 3.325 57.205 54.000 -0.201 0.000 0.836 262 D CB -0.056 40.593 40.800 -0.251 0.000 0.951 262 D HN -0.413 7.823 8.370 -0.223 0.000 0.449 263 V N -4.922 114.849 119.914 -0.239 0.000 2.283 263 V HA -0.137 nan 4.120 nan 0.000 0.243 263 V C 1.798 177.959 176.094 0.113 0.000 1.039 263 V CA 2.300 64.491 62.300 -0.182 0.000 1.016 263 V CB -0.761 30.952 31.823 -0.184 0.000 0.650 263 V HN -0.836 7.202 8.190 -0.254 0.000 0.449 264 L N -3.514 117.746 121.223 0.062 0.000 2.349 264 L HA -0.231 nan 4.340 nan 0.000 0.220 264 L C 0.621 177.661 176.870 0.285 0.000 1.130 264 L CA 1.472 56.408 54.840 0.160 0.000 0.791 264 L CB -0.229 41.786 42.059 -0.073 0.000 0.918 264 L HN -0.650 7.560 8.230 -0.033 0.000 0.444 265 M N -2.950 116.757 119.600 0.178 0.000 2.180 265 M HA 0.118 nan 4.480 nan 0.000 0.350 265 M C 0.026 176.421 176.300 0.158 0.000 1.125 265 M CA -1.944 53.431 55.300 0.125 0.000 1.031 265 M CB 0.301 32.922 32.600 0.034 0.000 1.623 265 M HN -0.570 7.744 8.290 0.118 0.047 0.451 266 I N 4.220 124.775 120.570 -0.025 0.000 2.091 266 I HA -0.562 nan 4.170 nan 0.000 0.239 266 I C 1.280 177.303 176.117 -0.157 0.000 1.061 266 I CA 3.823 64.960 61.300 -0.271 0.000 1.317 266 I CB -0.326 37.553 38.000 -0.201 0.000 1.031 266 I HN 0.523 8.721 8.210 -0.020 0.000 0.401 267 S N -1.078 114.594 115.700 -0.046 0.000 2.359 267 S HA -0.304 nan 4.470 nan 0.000 0.223 267 S C 0.328 174.961 174.600 0.054 0.000 1.039 267 S CA 2.159 60.353 58.200 -0.010 0.000 1.042 267 S CB -0.532 62.652 63.200 -0.027 0.000 0.915 267 S HN -0.025 8.252 8.310 -0.055 0.000 0.439 268 L N -0.538 120.728 121.223 0.071 0.000 2.492 268 L HA -0.071 nan 4.340 nan 0.000 0.280 268 L C -0.551 176.360 176.870 0.068 0.000 1.240 268 L CA 0.926 55.787 54.840 0.036 0.000 0.831 268 L CB 0.188 42.232 42.059 -0.025 0.000 1.100 268 L HN -0.341 7.926 8.230 0.061 0.000 0.505 269 S N 2.034 117.711 115.700 -0.039 0.000 2.520 269 S HA 0.251 nan 4.470 nan 0.000 0.324 269 S C -2.159 172.312 174.600 -0.214 0.000 1.069 269 S CA -3.082 55.062 58.200 -0.094 0.000 1.121 269 S CB -0.062 63.102 63.200 -0.058 0.000 0.971 269 S HN 0.243 8.520 8.310 -0.056 0.000 0.463 270 P HA -0.015 nan 4.420 nan 0.000 0.269 270 P C -1.495 175.597 177.300 -0.347 0.000 1.209 270 P CA -0.001 62.850 63.100 -0.416 0.000 0.776 270 P CB 0.529 31.893 31.700 -0.561 0.000 0.876 271 I N -0.929 119.427 120.570 -0.357 0.000 2.752 271 I HA 0.498 nan 4.170 nan 0.000 0.295 271 I C -1.067 174.834 176.117 -0.360 0.000 1.219 271 I CA -1.716 59.388 61.300 -0.326 0.000 1.030 271 I CB 3.816 41.672 38.000 -0.240 0.000 1.259 271 I HN -0.116 7.865 8.210 -0.381 0.000 0.423 272 V N 5.355 125.042 119.914 -0.379 0.000 2.384 272 V HA 0.327 nan 4.120 nan 0.000 0.287 272 V C -1.020 174.997 176.094 -0.129 0.000 1.020 272 V CA -1.238 60.897 62.300 -0.275 0.000 0.850 272 V CB 1.919 33.571 31.823 -0.284 0.000 0.987 272 V HN 0.953 8.776 8.190 -0.435 0.106 0.436 273 T N 9.028 123.626 114.554 0.073 0.000 2.902 273 T HA 0.605 nan 4.350 nan 0.000 0.283 273 T C -2.219 172.658 174.700 0.296 0.000 1.009 273 T CA -0.693 61.524 62.100 0.196 0.000 1.051 273 T CB 1.871 70.860 68.868 0.202 0.000 0.999 273 T HN 0.031 8.319 8.240 0.081 0.000 0.474 274 c N 7.146 125.943 118.600 0.328 0.000 2.397 274 c HA 0.881 nan 4.570 nan 0.000 0.325 274 c C -2.016 172.131 174.090 0.094 0.000 1.201 274 c CA -1.270 55.145 56.329 0.144 0.000 1.377 274 c CB 1.592 44.125 42.510 0.039 0.000 2.038 274 c HN 0.637 9.081 8.230 0.357 0.000 0.457 275 V N 5.015 124.947 119.914 0.032 0.000 2.495 275 V HA 0.781 nan 4.120 nan 0.000 0.298 275 V C -2.132 174.028 176.094 0.109 0.000 1.031 275 V CA -2.890 59.459 62.300 0.081 0.000 0.871 275 V CB 2.203 34.086 31.823 0.100 0.000 0.988 275 V HN 0.887 9.049 8.190 -0.048 0.000 0.432 276 V N 5.788 125.754 119.914 0.087 0.000 2.384 276 V HA 0.691 nan 4.120 nan 0.000 0.287 276 V C -0.961 175.193 176.094 0.100 0.000 1.020 276 V CA -1.216 61.134 62.300 0.083 0.000 0.850 276 V CB 0.351 32.189 31.823 0.026 0.000 0.987 276 V HN 0.553 8.788 8.190 0.074 0.000 0.436 277 V N 0.647 120.649 119.914 0.146 0.000 3.193 277 V HA 0.634 nan 4.120 nan 0.000 0.320 277 V C -1.164 174.986 176.094 0.093 0.000 1.112 277 V CA -3.147 59.224 62.300 0.119 0.000 1.026 277 V CB 2.210 34.120 31.823 0.145 0.000 1.128 277 V HN 0.991 9.192 8.190 0.201 0.109 0.452 278 D N -2.221 118.225 120.400 0.077 0.000 3.357 278 D HA -0.331 nan 4.640 nan 0.000 0.238 278 D C -0.630 175.698 176.300 0.047 0.000 1.126 278 D CA 1.419 55.456 54.000 0.062 0.000 0.984 278 D CB -1.791 39.048 40.800 0.065 0.000 0.925 278 D HN 0.421 8.834 8.370 0.072 0.000 0.414 279 V N -6.269 113.673 119.914 0.045 0.000 3.087 279 V HA 0.526 nan 4.120 nan 0.000 0.306 279 V C -2.357 173.759 176.094 0.037 0.000 1.187 279 V CA -2.956 59.366 62.300 0.036 0.000 0.999 279 V CB 3.816 35.659 31.823 0.033 0.000 1.049 279 V HN -0.664 7.556 8.190 0.051 0.000 0.431 280 S N 0.892 116.610 115.700 0.030 0.000 2.709 280 S HA 0.416 nan 4.470 nan 0.000 0.302 280 S C 0.846 175.461 174.600 0.025 0.000 1.127 280 S CA -2.322 55.895 58.200 0.028 0.000 0.905 280 S CB 2.118 65.333 63.200 0.025 0.000 1.151 280 S HN 0.147 8.473 8.310 0.026 0.000 0.510 281 E N 2.604 122.818 120.200 0.023 0.000 2.284 281 E HA -0.349 nan 4.350 nan 0.000 0.200 281 E C 0.575 177.185 176.600 0.017 0.000 1.008 281 E CA 3.014 59.426 56.400 0.020 0.000 0.829 281 E CB -0.466 29.244 29.700 0.017 0.000 0.744 281 E HN 0.594 8.968 8.360 0.023 0.000 0.491 282 D N -2.487 117.923 120.400 0.016 0.000 2.224 282 D HA -0.122 nan 4.640 nan 0.000 0.205 282 D C -0.451 175.858 176.300 0.014 0.000 0.965 282 D CA 1.219 55.228 54.000 0.014 0.000 0.852 282 D CB 0.412 41.220 40.800 0.013 0.000 0.947 282 D HN -0.161 8.170 8.370 0.017 0.050 0.494 283 D N 0.335 120.744 120.400 0.016 0.000 2.432 283 D HA 0.280 nan 4.640 nan 0.000 0.265 283 D C -1.510 174.801 176.300 0.019 0.000 1.160 283 D CA -1.492 52.517 54.000 0.016 0.000 0.911 283 D CB 1.175 41.983 40.800 0.014 0.000 1.052 283 D HN -0.214 8.137 8.370 0.018 0.029 0.508 284 P HA -0.058 nan 4.420 nan 0.000 0.251 284 P C -0.779 176.535 177.300 0.023 0.000 1.289 284 P CA 0.058 63.171 63.100 0.022 0.000 0.676 284 P CB -0.055 31.657 31.700 0.021 0.000 1.294 285 D N -0.600 119.815 120.400 0.024 0.000 2.548 285 D HA -0.164 nan 4.640 nan 0.000 0.231 285 D C -0.517 175.794 176.300 0.018 0.000 1.142 285 D CA 0.489 54.504 54.000 0.025 0.000 0.866 285 D CB -0.029 40.787 40.800 0.026 0.000 1.190 285 D HN -0.185 8.199 8.370 0.024 0.000 0.469 286 V N 0.423 120.347 119.914 0.016 0.000 2.769 286 V HA 0.204 nan 4.120 nan 0.000 0.312 286 V C -0.576 175.515 176.094 -0.004 0.000 1.061 286 V CA -1.483 60.820 62.300 0.004 0.000 0.931 286 V CB 2.527 34.351 31.823 0.001 0.000 1.010 286 V HN -0.199 8.004 8.190 0.021 0.000 0.433 287 Q N 4.354 124.144 119.800 -0.015 0.000 2.332 287 Q HA 0.056 nan 4.340 nan 0.000 0.263 287 Q C -1.597 174.366 176.000 -0.062 0.000 0.979 287 Q CA 0.214 56.000 55.803 -0.028 0.000 0.885 287 Q CB 1.287 30.010 28.738 -0.025 0.000 1.218 287 Q HN 0.314 8.576 8.270 -0.014 0.000 0.405 288 I N 4.606 125.129 120.570 -0.078 0.000 2.608 288 I HA 0.525 nan 4.170 nan 0.000 0.295 288 I C -1.902 174.086 176.117 -0.214 0.000 1.049 288 I CA -1.938 59.274 61.300 -0.146 0.000 1.063 288 I CB 3.468 41.435 38.000 -0.055 0.000 1.248 288 I HN 0.015 8.190 8.210 -0.058 0.000 0.424 289 S N 7.114 122.574 115.700 -0.399 0.000 2.603 289 S HA 0.246 nan 4.470 nan 0.000 0.274 289 S C -1.953 172.124 174.600 -0.873 0.000 1.168 289 S CA -0.394 57.489 58.200 -0.529 0.000 0.963 289 S CB 2.208 65.246 63.200 -0.270 0.000 1.078 289 S HN 0.087 8.094 8.310 -0.505 0.000 0.477 290 W N 3.347 124.141 121.300 -0.842 0.000 2.632 290 W HA 0.453 nan 4.660 nan 0.000 0.328 290 W C -1.272 174.659 176.519 -0.981 0.000 1.044 290 W CA -0.987 55.986 57.345 -0.620 0.000 1.225 290 W CB 2.730 32.028 29.460 -0.271 0.000 1.396 290 W HN 0.424 8.228 8.180 -0.627 0.000 0.499 291 F N 0.534 120.637 119.950 0.254 0.000 2.730 291 F HA 0.317 nan 4.527 nan 0.000 0.335 291 F C -1.042 174.801 175.800 0.072 0.000 1.212 291 F CA -0.782 57.296 58.000 0.130 0.000 1.016 291 F CB 2.005 41.032 39.000 0.047 0.000 1.290 291 F HN -0.022 8.361 8.300 0.137 0.000 0.495 300 E N 4.343 124.675 120.200 0.220 0.000 1.896 300 E HA -0.058 nan 4.350 nan 0.000 0.276 300 E C 0.336 177.206 176.600 0.450 0.000 1.171 300 E CA 0.139 56.815 56.400 0.460 0.000 1.118 300 E CB -0.949 28.895 29.700 0.240 0.000 1.077 300 E HN 0.344 8.755 8.360 0.086 0.000 0.452 301 V N 1.623 121.801 119.914 0.440 0.000 2.052 301 V HA 0.158 nan 4.120 nan 0.000 0.281 301 V C -0.777 175.426 176.094 0.182 0.000 1.668 301 V CA -2.665 59.776 62.300 0.234 0.000 1.621 301 V CB -2.178 29.747 31.823 0.170 0.000 1.488 301 V HN 0.035 8.568 8.190 0.624 0.032 0.513 302 H N 7.662 126.829 119.070 0.162 0.000 3.392 302 H HA -0.328 nan 4.556 nan 0.000 0.212 302 H C -0.301 175.069 175.328 0.069 0.000 0.853 302 H CA 1.699 57.819 56.048 0.121 0.000 1.357 302 H CB -1.138 28.704 29.762 0.133 0.000 1.549 302 H HN -0.259 8.172 8.280 0.392 0.084 0.521 303 T N 2.655 117.223 114.554 0.023 0.000 3.795 303 T HA -0.386 nan 4.350 nan 0.000 0.370 303 T C -0.485 174.252 174.700 0.061 0.000 0.761 303 T CA 0.581 62.720 62.100 0.066 0.000 1.923 303 T CB -2.618 66.297 68.868 0.079 0.000 1.795 303 T HN -0.052 8.131 8.240 -0.095 0.000 0.762 304 A N 0.860 123.702 122.820 0.038 0.000 2.701 304 A HA -0.288 nan 4.320 nan 0.000 0.290 304 A C 0.051 177.604 177.584 -0.053 0.000 1.534 304 A CA 0.693 52.734 52.037 0.008 0.000 1.137 304 A CB -0.659 18.345 19.000 0.006 0.000 1.032 304 A HN -0.214 7.958 8.150 0.049 0.007 0.580 305 Q N -1.227 118.560 119.800 -0.022 0.000 2.407 305 Q HA -0.496 nan 4.340 nan 0.000 0.277 305 Q C -0.939 175.007 176.000 -0.091 0.000 1.161 305 Q CA 1.058 56.837 55.803 -0.041 0.000 0.924 305 Q CB -2.961 25.752 28.738 -0.041 0.000 1.318 305 Q HN -0.026 8.242 8.270 0.014 0.011 0.513 306 T N 1.866 116.359 114.554 -0.102 0.000 2.775 306 T HA -0.037 nan 4.350 nan 0.000 0.287 306 T C -0.597 174.058 174.700 -0.075 0.000 0.909 306 T CA 0.759 62.764 62.100 -0.157 0.000 1.081 306 T CB -0.780 67.999 68.868 -0.149 0.000 0.891 306 T HN -0.609 7.450 8.240 -0.057 0.147 0.544 307 Q N 6.678 126.407 119.800 -0.118 0.000 2.313 307 Q HA -0.010 nan 4.340 nan 0.000 0.266 307 Q C -0.954 174.959 176.000 -0.145 0.000 0.989 307 Q CA -0.406 55.325 55.803 -0.120 0.000 0.890 307 Q CB 0.859 29.492 28.738 -0.174 0.000 1.200 307 Q HN -0.259 7.916 8.270 -0.159 0.000 0.396 308 T N 4.905 119.414 114.554 -0.075 0.000 2.963 308 T HA 0.282 nan 4.350 nan 0.000 0.328 308 T C -0.805 173.926 174.700 0.051 0.000 1.048 308 T CA -0.986 61.099 62.100 -0.025 0.000 1.033 308 T CB -0.112 68.787 68.868 0.052 0.000 1.010 308 T HN 0.246 8.473 8.240 -0.021 0.000 0.469 309 H N 7.650 126.746 119.070 0.043 0.000 2.547 309 H HA 0.126 nan 4.556 nan 0.000 0.362 309 H C -0.982 174.370 175.328 0.039 0.000 1.181 309 H CA -0.517 55.552 56.048 0.036 0.000 1.376 309 H CB 1.987 31.767 29.762 0.030 0.000 1.488 309 H HN 0.284 8.494 8.280 -0.117 0.000 0.583 310 R N 1.154 121.755 120.500 0.168 0.000 2.435 310 R HA 0.195 nan 4.340 nan 0.000 0.308 310 R C -1.218 175.129 176.300 0.079 0.000 0.975 310 R CA -0.690 55.471 56.100 0.102 0.000 0.867 310 R CB 1.339 31.684 30.300 0.075 0.000 1.171 310 R HN 0.231 8.591 8.270 0.151 0.000 0.470 311 E N 3.660 123.908 120.200 0.080 0.000 2.302 311 E HA 0.311 nan 4.350 nan 0.000 0.255 311 E C -0.950 175.699 176.600 0.082 0.000 1.099 311 E CA -1.870 54.572 56.400 0.071 0.000 0.929 311 E CB 2.069 31.815 29.700 0.075 0.000 1.203 311 E HN 0.164 8.576 8.360 0.086 0.000 0.459 312 D N -2.345 118.117 120.400 0.103 0.000 2.671 312 D HA 0.773 nan 4.640 nan 0.000 0.232 312 D C -1.219 175.209 176.300 0.213 0.000 1.114 312 D CA -0.460 53.609 54.000 0.114 0.000 0.858 312 D CB 1.793 42.631 40.800 0.062 0.000 1.544 312 D HN 0.136 8.571 8.370 0.107 0.000 0.471 313 Y N 2.629 122.935 120.300 0.010 0.000 2.203 313 Y HA 0.173 nan 4.550 nan 0.000 0.144 313 Y C -1.470 174.434 175.900 0.007 0.000 2.089 313 Y CA 0.242 58.347 58.100 0.007 0.000 1.391 313 Y CB 2.037 40.502 38.460 0.009 0.000 1.828 313 Y HN -0.188 8.187 8.280 0.158 0.000 0.271 318 T N -1.659 112.941 114.554 0.076 0.000 2.844 318 T HA 0.678 nan 4.350 nan 0.000 0.274 318 T C -2.448 172.300 174.700 0.080 0.000 0.991 318 T CA -1.432 60.711 62.100 0.071 0.000 0.983 318 T CB 3.144 72.055 68.868 0.071 0.000 1.310 318 T HN -0.683 7.808 8.240 0.102 -0.190 0.596 319 L N 0.621 121.885 121.223 0.068 0.000 2.362 319 L HA 0.626 nan 4.340 nan 0.000 0.271 319 L C -2.401 174.507 176.870 0.063 0.000 1.002 319 L CA -1.493 53.388 54.840 0.067 0.000 0.818 319 L CB 3.554 45.645 42.059 0.054 0.000 1.298 319 L HN 0.190 8.456 8.230 0.060 0.000 0.420 320 R N 2.133 122.671 120.500 0.064 0.000 2.451 320 R HA 0.507 nan 4.340 nan 0.000 0.307 320 R C -2.099 174.240 176.300 0.065 0.000 0.965 320 R CA -1.336 54.797 56.100 0.056 0.000 0.865 320 R CB 2.099 32.418 30.300 0.031 0.000 1.174 320 R HN -0.323 7.989 8.270 0.070 0.000 0.455 321 V N 6.022 125.975 119.914 0.065 0.000 2.509 321 V HA 0.697 nan 4.120 nan 0.000 0.284 321 V C -2.136 174.006 176.094 0.080 0.000 1.047 321 V CA -1.291 61.053 62.300 0.073 0.000 0.952 321 V CB 2.686 34.543 31.823 0.058 0.000 0.988 321 V HN 0.225 8.452 8.190 0.060 0.000 0.469 322 V N 4.592 124.562 119.914 0.092 0.000 2.380 322 V HA 0.763 nan 4.120 nan 0.000 0.286 322 V C -1.226 174.904 176.094 0.059 0.000 1.015 322 V CA -2.552 59.801 62.300 0.088 0.000 0.834 322 V CB 0.492 32.373 31.823 0.097 0.000 1.009 322 V HN 0.863 9.117 8.190 0.105 0.000 0.428 323 S N 7.603 123.376 115.700 0.122 0.000 2.457 323 S HA 0.678 nan 4.470 nan 0.000 0.289 323 S C -1.697 173.009 174.600 0.177 0.000 1.163 323 S CA -0.835 57.478 58.200 0.187 0.000 1.078 323 S CB 1.261 64.685 63.200 0.373 0.000 0.987 323 S HN 0.705 9.101 8.310 0.144 0.000 0.482 324 A N 5.678 128.473 122.820 -0.042 0.000 2.319 324 A HA 0.686 nan 4.320 nan 0.000 0.310 324 A C -2.966 174.369 177.584 -0.415 0.000 1.152 324 A CA -1.421 50.501 52.037 -0.192 0.000 0.783 324 A CB 2.127 21.020 19.000 -0.178 0.000 1.184 324 A HN 0.992 9.088 8.150 -0.089 0.000 0.474 325 L N 2.751 123.545 121.223 -0.715 0.000 2.294 325 L HA 0.593 nan 4.340 nan 0.000 0.283 325 L C -2.426 174.140 176.870 -0.506 0.000 1.015 325 L CA -4.147 50.193 54.840 -0.834 0.000 0.831 325 L CB 3.141 44.248 42.059 -1.587 0.000 1.217 325 L HN 0.502 8.304 8.230 -0.713 0.000 0.420 326 P HA 0.193 nan 4.420 nan 0.000 0.271 326 P C -1.581 175.603 177.300 -0.194 0.000 1.226 326 P CA -0.143 62.816 63.100 -0.235 0.000 0.765 326 P CB 0.155 31.760 31.700 -0.158 0.000 0.835 327 I N 4.122 124.570 120.570 -0.203 0.000 2.793 327 I HA 0.190 nan 4.170 nan 0.000 0.313 327 I C -0.669 175.433 176.117 -0.025 0.000 0.998 327 I CA -2.899 58.337 61.300 -0.107 0.000 1.140 327 I CB 1.417 39.262 38.000 -0.260 0.000 1.327 327 I HN -0.219 7.837 8.210 -0.256 0.000 0.491 328 Q N 2.136 122.004 119.800 0.114 0.000 2.267 328 Q HA 0.108 nan 4.340 nan 0.000 0.255 328 Q C 0.971 177.096 176.000 0.209 0.000 0.923 328 Q CA -1.322 54.586 55.803 0.174 0.000 0.925 328 Q CB 1.177 30.023 28.738 0.180 0.000 1.195 328 Q HN 0.421 8.809 8.270 0.195 0.000 0.417 329 H N 5.438 124.556 119.070 0.079 0.000 2.255 329 H HA -0.440 nan 4.556 nan 0.000 0.290 329 H C 2.323 177.752 175.328 0.167 0.000 1.087 329 H CA 4.152 60.260 56.048 0.100 0.000 1.213 329 H CB -0.261 29.541 29.762 0.068 0.000 1.349 329 H HN 0.662 9.298 8.280 0.592 0.000 0.487 330 Q N -2.746 117.225 119.800 0.285 0.000 2.234 330 Q HA -0.336 nan 4.340 nan 0.000 0.206 330 Q C 2.584 178.715 176.000 0.217 0.000 0.980 330 Q CA 2.544 58.473 55.803 0.211 0.000 0.869 330 Q CB -0.843 27.979 28.738 0.140 0.000 0.912 330 Q HN 0.187 8.620 8.270 0.271 0.000 0.436 331 D N 1.239 121.793 120.400 0.258 0.000 2.087 331 D HA -0.263 nan 4.640 nan 0.000 0.192 331 D C 1.714 178.254 176.300 0.401 0.000 0.993 331 D CA 3.170 57.354 54.000 0.307 0.000 0.828 331 D CB -0.273 40.775 40.800 0.413 0.000 0.968 331 D HN -0.468 7.919 8.370 0.258 0.137 0.448 332 W N -0.254 121.218 121.300 0.287 0.000 2.335 332 W HA -0.375 nan 4.660 nan 0.000 0.311 332 W C 2.017 178.639 176.519 0.172 0.000 1.213 332 W CA 2.919 60.412 57.345 0.245 0.000 1.274 332 W CB 0.312 29.768 29.460 -0.007 0.000 1.148 332 W HN -0.686 7.803 8.180 0.516 0.000 0.498 333 M N -4.306 115.456 119.600 0.271 0.000 2.260 333 M HA -0.398 nan 4.480 nan 0.000 0.261 333 M C 1.896 178.222 176.300 0.044 0.000 1.066 333 M CA 2.474 57.867 55.300 0.155 0.000 1.082 333 M CB -1.120 31.603 32.600 0.204 0.000 1.388 333 M HN -0.611 7.907 8.290 0.379 0.000 0.419 334 S N -2.656 113.071 115.700 0.045 0.000 2.677 334 S HA 0.020 nan 4.470 nan 0.000 0.246 334 S C 0.481 175.049 174.600 -0.053 0.000 1.005 334 S CA -0.173 58.032 58.200 0.009 0.000 1.062 334 S CB -0.895 62.325 63.200 0.032 0.000 0.778 334 S HN -0.552 7.670 8.310 0.100 0.148 0.461 335 G N 1.544 110.264 108.800 -0.133 0.000 2.402 335 G HA2 -0.524 nan 3.960 nan 0.000 0.300 335 G HA3 -0.524 nan 3.960 nan 0.000 0.300 335 G C -0.627 174.178 174.900 -0.158 0.000 0.987 335 G CA 1.057 46.039 45.100 -0.197 0.000 0.881 335 G HN -0.333 7.755 8.290 -0.160 0.106 0.512 336 K N -1.028 119.297 120.400 -0.126 0.000 2.180 336 K HA -0.041 nan 4.320 nan 0.000 0.251 336 K C 0.062 176.512 176.600 -0.249 0.000 1.014 336 K CA -0.920 55.255 56.287 -0.187 0.000 0.913 336 K CB 0.539 32.892 32.500 -0.245 0.000 1.008 336 K HN -0.884 7.292 8.250 -0.075 0.029 0.490 337 E N -0.194 119.832 120.200 -0.289 0.000 2.227 337 E HA 0.205 nan 4.350 nan 0.000 0.282 337 E C -0.545 175.856 176.600 -0.332 0.000 1.015 337 E CA -0.473 55.817 56.400 -0.183 0.000 0.823 337 E CB 1.202 30.849 29.700 -0.089 0.000 1.081 337 E HN 0.151 8.352 8.360 -0.265 0.000 0.396 338 F N 4.732 124.761 119.950 0.131 0.000 2.382 338 F HA 0.348 nan 4.527 nan 0.000 0.361 338 F C -1.475 174.454 175.800 0.214 0.000 1.109 338 F CA -1.138 57.006 58.000 0.239 0.000 1.031 338 F CB 1.573 40.783 39.000 0.350 0.000 1.234 338 F HN 0.388 8.874 8.300 0.310 0.000 0.445 339 K N 4.189 124.762 120.400 0.288 0.000 2.118 339 K HA 0.778 nan 4.320 nan 0.000 0.254 339 K C -2.145 174.405 176.600 -0.084 0.000 0.961 339 K CA -1.968 54.394 56.287 0.125 0.000 0.876 339 K CB 3.637 36.216 32.500 0.131 0.000 1.077 339 K HN 0.194 8.612 8.250 0.280 0.000 0.440 340 c N 4.691 123.114 118.600 -0.295 0.000 2.432 340 c HA 0.449 nan 4.570 nan 0.000 0.334 340 c C -2.496 171.344 174.090 -0.417 0.000 1.155 340 c CA -1.816 54.081 56.329 -0.720 0.000 1.335 340 c CB 1.333 43.289 42.510 -0.922 0.000 1.964 340 c HN 0.402 8.531 8.230 -0.169 0.000 0.444 341 K N 8.959 129.131 120.400 -0.381 0.000 2.339 341 K HA 0.609 nan 4.320 nan 0.000 0.264 341 K C -2.013 174.462 176.600 -0.208 0.000 0.986 341 K CA -1.263 54.907 56.287 -0.194 0.000 0.866 341 K CB 2.381 34.861 32.500 -0.034 0.000 1.103 341 K HN 0.727 8.552 8.250 -0.524 0.111 0.441 342 V N 6.719 126.535 119.914 -0.163 0.000 2.483 342 V HA 0.411 nan 4.120 nan 0.000 0.295 342 V C -1.763 174.284 176.094 -0.079 0.000 1.035 342 V CA -1.639 60.584 62.300 -0.128 0.000 0.896 342 V CB 1.556 33.306 31.823 -0.123 0.000 0.986 342 V HN 0.726 8.827 8.190 -0.149 0.000 0.447 343 N N 5.504 124.170 118.700 -0.058 0.000 2.331 343 N HA 0.263 nan 4.740 nan 0.000 0.280 343 N C -3.047 172.450 175.510 -0.023 0.000 1.155 343 N CA -0.370 52.659 53.050 -0.035 0.000 0.822 343 N CB 3.350 41.822 38.487 -0.025 0.000 1.619 343 N HN -0.040 8.303 8.380 -0.061 0.000 0.476 344 N N 3.173 121.864 118.700 -0.015 0.000 2.961 344 N HA 0.053 nan 4.740 nan 0.000 0.245 344 N C 0.430 175.937 175.510 -0.004 0.000 1.404 344 N CA -0.298 52.747 53.050 -0.007 0.000 0.880 344 N CB 2.579 41.063 38.487 -0.006 0.000 1.461 344 N HN 0.108 8.478 8.380 -0.016 0.000 0.510 345 K N 2.281 122.681 120.400 0.001 0.000 2.074 345 K HA -0.274 nan 4.320 nan 0.000 0.209 345 K C 0.854 177.454 176.600 0.001 0.000 1.048 345 K CA 2.529 58.817 56.287 0.002 0.000 0.926 345 K CB -0.522 31.981 32.500 0.005 0.000 0.713 345 K HN 0.372 8.624 8.250 0.003 0.000 0.444 346 D N -3.803 116.597 120.400 0.001 0.000 2.371 346 D HA -0.142 nan 4.640 nan 0.000 0.221 346 D C 0.141 176.438 176.300 -0.004 0.000 0.986 346 D CA 0.568 54.568 54.000 0.000 0.000 0.899 346 D CB 0.270 41.072 40.800 0.002 0.000 0.902 346 D HN -0.612 8.006 8.370 0.001 -0.248 0.530 347 L N 1.014 122.233 121.223 -0.008 0.000 2.278 347 L HA 0.209 nan 4.340 nan 0.000 0.287 347 L C -1.160 175.703 176.870 -0.012 0.000 1.072 347 L CA -1.520 53.312 54.840 -0.013 0.000 0.819 347 L CB -0.122 41.925 42.059 -0.020 0.000 1.176 347 L HN -0.652 7.389 8.230 -0.007 0.185 0.435 348 P HA -0.122 nan 4.420 nan 0.000 0.218 348 P C -1.424 175.869 177.300 -0.012 0.000 1.149 348 P CA 1.426 64.520 63.100 -0.010 0.000 0.817 348 P CB 0.537 32.231 31.700 -0.010 0.000 0.785 349 A N -3.636 119.173 122.820 -0.017 0.000 2.547 349 A HA 0.442 nan 4.320 nan 0.000 0.297 349 A C -2.729 174.839 177.584 -0.027 0.000 1.056 349 A CA -1.715 50.310 52.037 -0.020 0.000 0.688 349 A CB 1.222 20.210 19.000 -0.021 0.000 1.282 349 A HN -0.389 7.735 8.150 -0.020 0.013 0.400 350 P HA 0.119 nan 4.420 nan 0.000 0.268 350 P C -1.488 175.784 177.300 -0.048 0.000 1.205 350 P CA -0.053 63.026 63.100 -0.036 0.000 0.771 350 P CB 0.296 31.980 31.700 -0.028 0.000 0.858 351 I N -1.435 119.097 120.570 -0.064 0.000 2.339 351 I HA 0.480 nan 4.170 nan 0.000 0.290 351 I C -1.633 174.424 176.117 -0.100 0.000 0.994 351 I CA -1.110 60.141 61.300 -0.081 0.000 1.191 351 I CB 1.339 39.282 38.000 -0.096 0.000 1.343 351 I HN -0.164 8.006 8.210 -0.066 0.000 0.458 352 E N 5.405 125.550 120.200 -0.092 0.000 2.218 352 E HA 0.496 nan 4.350 nan 0.000 0.263 352 E C -1.092 175.450 176.600 -0.097 0.000 0.879 352 E CA -1.786 54.552 56.400 -0.103 0.000 0.762 352 E CB 2.055 31.717 29.700 -0.064 0.000 1.166 352 E HN 0.290 8.604 8.360 -0.078 0.000 0.415 353 R N 2.773 123.199 120.500 -0.123 0.000 2.608 353 R HA 0.390 nan 4.340 nan 0.000 0.255 353 R C -1.382 174.895 176.300 -0.037 0.000 1.086 353 R CA -0.723 55.322 56.100 -0.091 0.000 1.125 353 R CB 2.816 33.045 30.300 -0.118 0.000 1.193 353 R HN 0.271 8.441 8.270 -0.167 0.000 0.553 354 T N -0.387 114.175 114.554 0.014 0.000 3.041 354 T HA 0.512 nan 4.350 nan 0.000 0.321 354 T C -1.684 173.091 174.700 0.125 0.000 1.184 354 T CA -0.414 61.733 62.100 0.080 0.000 1.050 354 T CB 1.673 70.574 68.868 0.055 0.000 1.159 354 T HN -0.138 8.105 8.240 0.005 0.000 0.469 358 K N 1.949 121.872 120.400 -0.795 0.000 2.276 358 K HA 0.168 nan 4.320 nan 0.000 0.285 358 K C -1.637 174.858 176.600 -0.174 0.000 1.062 358 K CA -1.931 54.083 56.287 -0.454 0.000 0.918 358 K CB 0.522 32.681 32.500 -0.568 0.000 1.055 358 K HN 0.385 8.097 8.250 -0.896 0.000 0.477 359 P HA 0.032 nan 4.420 nan 0.000 0.271 359 P C -1.316 175.985 177.300 0.002 0.000 1.216 359 P CA -0.117 62.980 63.100 -0.004 0.000 0.771 359 P CB 0.714 32.439 31.700 0.042 0.000 0.864 360 K N 2.707 123.106 120.400 -0.001 0.000 2.416 360 K HA -0.033 nan 4.320 nan 0.000 0.283 360 K C 0.029 176.648 176.600 0.032 0.000 1.037 360 K CA 0.360 56.652 56.287 0.008 0.000 0.995 360 K CB 0.357 32.859 32.500 0.003 0.000 0.938 360 K HN 0.053 8.300 8.250 -0.005 0.000 0.475 364 V N -3.527 116.436 119.914 0.082 0.000 2.841 364 V HA 0.489 nan 4.120 nan 0.000 0.310 364 V C -1.909 174.245 176.094 0.101 0.000 1.090 364 V CA -1.346 61.010 62.300 0.093 0.000 0.930 364 V CB 2.650 34.488 31.823 0.025 0.000 1.014 364 V HN 0.311 8.540 8.190 0.065 0.000 0.425 365 R N 3.519 124.117 120.500 0.164 0.000 2.725 365 R HA 0.344 nan 4.340 nan 0.000 0.277 365 R C -1.429 175.004 176.300 0.223 0.000 0.987 365 R CA -1.315 54.882 56.100 0.163 0.000 0.901 365 R CB 4.704 35.102 30.300 0.165 0.000 1.207 365 R HN 0.656 9.020 8.270 0.244 0.053 0.463 366 A N 2.963 125.878 122.820 0.158 0.000 2.366 366 A HA 0.354 nan 4.320 nan 0.000 0.272 366 A C -2.271 175.437 177.584 0.207 0.000 1.135 366 A CA -2.998 49.138 52.037 0.165 0.000 0.804 366 A CB -0.025 19.022 19.000 0.078 0.000 1.064 366 A HN 0.352 8.570 8.150 0.113 0.000 0.499 367 P HA -0.079 nan 4.420 nan 0.000 0.271 367 P C -1.207 176.121 177.300 0.046 0.000 1.233 367 P CA -0.461 62.758 63.100 0.199 0.000 0.764 367 P CB 0.346 32.053 31.700 0.012 0.000 0.825 368 Q N 4.447 124.273 119.800 0.042 0.000 2.389 368 Q HA 0.129 nan 4.340 nan 0.000 0.244 368 Q C -1.123 174.692 176.000 -0.308 0.000 1.056 368 Q CA -1.456 54.250 55.803 -0.162 0.000 0.908 368 Q CB -1.293 27.414 28.738 -0.051 0.000 1.273 368 Q HN -0.013 8.346 8.270 0.147 0.000 0.471 369 V N 5.243 124.920 119.914 -0.394 0.000 2.407 369 V HA 0.458 nan 4.120 nan 0.000 0.278 369 V C -1.787 174.009 176.094 -0.497 0.000 1.037 369 V CA -1.467 60.634 62.300 -0.331 0.000 0.900 369 V CB 0.895 32.565 31.823 -0.255 0.000 0.983 369 V HN -0.124 7.862 8.190 -0.340 0.000 0.459 370 Y N 6.032 126.274 120.300 -0.097 0.000 2.536 370 Y HA 0.294 nan 4.550 nan 0.000 0.347 370 Y C -1.355 174.479 175.900 -0.110 0.000 1.000 370 Y CA -1.767 56.280 58.100 -0.088 0.000 1.051 370 Y CB 3.754 42.189 38.460 -0.042 0.000 1.259 370 Y HN 0.701 9.046 8.280 0.108 0.000 0.468 371 V N -1.951 117.966 119.914 0.005 0.000 2.444 371 V HA 0.666 nan 4.120 nan 0.000 0.294 371 V C -1.279 174.829 176.094 0.025 0.000 1.022 371 V CA -2.758 59.487 62.300 -0.091 0.000 0.850 371 V CB 0.615 32.137 31.823 -0.501 0.000 0.992 371 V HN 0.183 8.372 8.190 -0.003 0.000 0.426 372 L N 6.355 127.716 121.223 0.231 0.000 2.309 372 L HA 0.681 nan 4.340 nan 0.000 0.282 372 L C -1.623 175.499 176.870 0.420 0.000 1.036 372 L CA -3.204 51.806 54.840 0.283 0.000 0.806 372 L CB 1.462 43.643 42.059 0.203 0.000 1.220 372 L HN 1.066 9.356 8.230 0.277 0.106 0.429 373 P HA 0.308 nan 4.420 nan 0.000 0.277 373 P C -2.041 175.233 177.300 -0.045 0.000 1.240 373 P CA -2.350 60.860 63.100 0.184 0.000 0.798 373 P CB -0.558 31.338 31.700 0.326 0.000 0.979 374 P HA 0.074 nan 4.420 nan 0.000 0.268 374 P C -1.157 176.078 177.300 -0.110 0.000 1.204 374 P CA -1.230 61.714 63.100 -0.261 0.000 0.768 374 P CB -0.867 30.558 31.700 -0.459 0.000 0.842 378 E N 0.165 120.365 120.200 -0.001 0.000 2.379 378 E HA -0.141 nan 4.350 nan 0.000 0.209 378 E C -1.003 175.586 176.600 -0.019 0.000 1.284 378 E CA 0.109 56.505 56.400 -0.007 0.000 1.333 378 E CB -0.803 28.892 29.700 -0.008 0.000 1.307 378 E HN 0.246 8.584 8.360 -0.001 0.022 0.441 382 T N -1.333 113.219 114.554 -0.002 0.000 3.232 382 T HA 0.133 nan 4.350 nan 0.000 0.259 382 T C 0.617 175.313 174.700 -0.007 0.000 0.987 382 T CA 0.451 62.550 62.100 -0.002 0.000 1.096 382 T CB 1.683 70.548 68.868 -0.006 0.000 1.131 382 T HN 0.098 8.228 8.240 -0.015 0.102 0.445 383 K N 2.650 123.039 120.400 -0.018 0.000 2.285 383 K HA -0.062 nan 4.320 nan 0.000 0.255 383 K C 0.768 177.355 176.600 -0.021 0.000 1.000 383 K CA -0.002 56.271 56.287 -0.024 0.000 0.887 383 K CB 1.041 33.519 32.500 -0.037 0.000 0.997 383 K HN -0.284 7.952 8.250 -0.023 0.000 0.510 384 K N -1.075 119.312 120.400 -0.021 0.000 2.155 384 K HA -0.255 nan 4.320 nan 0.000 0.203 384 K C 0.655 177.238 176.600 -0.027 0.000 1.052 384 K CA 2.145 58.423 56.287 -0.016 0.000 0.948 384 K CB 0.230 32.721 32.500 -0.014 0.000 0.728 384 K HN 0.263 8.499 8.250 -0.023 0.000 0.448 385 Q N -2.893 116.877 119.800 -0.050 0.000 2.226 385 Q HA 0.500 nan 4.340 nan 0.000 0.256 385 Q C -0.689 175.242 176.000 -0.114 0.000 0.962 385 Q CA -0.523 55.232 55.803 -0.080 0.000 0.887 385 Q CB 2.362 31.048 28.738 -0.087 0.000 1.282 385 Q HN -0.623 7.618 8.270 -0.048 0.000 0.449 386 V N -4.581 115.227 119.914 -0.176 0.000 3.102 386 V HA 0.558 nan 4.120 nan 0.000 0.312 386 V C -1.604 174.298 176.094 -0.319 0.000 1.135 386 V CA -2.865 59.280 62.300 -0.258 0.000 1.022 386 V CB 3.965 35.572 31.823 -0.360 0.000 1.056 386 V HN 0.765 8.739 8.190 -0.186 0.104 0.436 387 T N 1.070 115.423 114.554 -0.335 0.000 2.864 387 T HA 0.552 nan 4.350 nan 0.000 0.310 387 T C -0.499 173.994 174.700 -0.344 0.000 1.040 387 T CA -0.955 60.958 62.100 -0.312 0.000 0.977 387 T CB 0.141 68.889 68.868 -0.200 0.000 0.976 387 T HN 0.106 8.154 8.240 -0.321 0.000 0.459 388 L N 7.087 128.048 121.223 -0.437 0.000 2.331 388 L HA 0.427 nan 4.340 nan 0.000 0.278 388 L C -0.822 175.983 176.870 -0.109 0.000 1.106 388 L CA -0.908 53.722 54.840 -0.350 0.000 0.824 388 L CB 0.347 42.031 42.059 -0.626 0.000 1.142 388 L HN 1.073 8.997 8.230 -0.511 0.000 0.443 389 T N 6.127 120.796 114.554 0.193 0.000 2.812 389 T HA 0.419 nan 4.350 nan 0.000 0.282 389 T C -2.135 172.881 174.700 0.527 0.000 0.990 389 T CA -0.333 61.973 62.100 0.343 0.000 0.960 389 T CB 1.592 70.605 68.868 0.242 0.000 0.948 389 T HN 0.281 8.668 8.240 0.245 0.000 0.438 390 c N 8.186 127.149 118.600 0.603 0.000 2.264 390 c HA 0.820 nan 4.570 nan 0.000 0.324 390 c C -1.533 172.667 174.090 0.185 0.000 1.267 390 c CA -1.986 54.508 56.329 0.275 0.000 1.618 390 c CB 0.461 42.911 42.510 -0.099 0.000 2.278 390 c HN 0.828 9.350 8.230 0.667 0.108 0.499 391 M N 9.959 129.624 119.600 0.109 0.000 2.180 391 M HA 0.615 nan 4.480 nan 0.000 0.350 391 M C -2.250 174.048 176.300 -0.002 0.000 1.125 391 M CA -0.497 54.757 55.300 -0.077 0.000 1.031 391 M CB 2.848 35.413 32.600 -0.059 0.000 1.623 391 M HN 0.757 9.128 8.290 0.134 0.000 0.451 392 V N 7.535 127.421 119.914 -0.047 0.000 2.409 392 V HA 0.694 nan 4.120 nan 0.000 0.291 392 V C -1.403 174.855 176.094 0.274 0.000 1.020 392 V CA -1.567 60.797 62.300 0.106 0.000 0.848 392 V CB 1.044 32.899 31.823 0.053 0.000 0.990 392 V HN 0.934 9.019 8.190 -0.175 0.000 0.430 393 T N 1.310 116.043 114.554 0.299 0.000 2.888 393 T HA 0.606 nan 4.350 nan 0.000 0.288 393 T C -0.803 174.042 174.700 0.242 0.000 1.063 393 T CA -2.019 60.231 62.100 0.250 0.000 1.010 393 T CB 3.258 72.222 68.868 0.161 0.000 1.214 393 T HN 0.492 8.889 8.240 0.260 0.000 0.533 394 D N -0.084 120.371 120.400 0.091 0.000 2.704 394 D HA -0.448 nan 4.640 nan 0.000 0.232 394 D C -1.490 174.911 176.300 0.169 0.000 1.183 394 D CA 2.080 56.123 54.000 0.072 0.000 0.647 394 D CB -1.826 39.031 40.800 0.095 0.000 1.013 394 D HN 0.415 8.811 8.370 0.044 0.000 0.415 395 F N -8.296 111.742 119.950 0.148 0.000 2.579 395 F HA 0.770 nan 4.527 nan 0.000 0.324 395 F C -2.159 173.795 175.800 0.257 0.000 1.058 395 F CA -2.829 55.277 58.000 0.176 0.000 0.944 395 F CB 3.245 42.279 39.000 0.058 0.000 1.245 395 F HN -0.603 7.440 8.300 -0.428 0.000 0.477 396 M N -1.419 118.550 119.600 0.615 0.000 2.365 396 M HA 0.416 nan 4.480 nan 0.000 0.287 396 M C -2.484 174.129 176.300 0.521 0.000 1.154 396 M CA -1.936 53.652 55.300 0.479 0.000 0.941 396 M CB 4.081 36.852 32.600 0.285 0.000 1.704 396 M HN 0.151 8.861 8.290 0.699 0.000 0.479 397 P HA 0.124 nan 4.420 nan 0.000 0.289 397 P C -0.827 176.616 177.300 0.238 0.000 1.299 397 P CA -0.374 62.907 63.100 0.302 0.000 0.766 397 P CB 0.264 32.085 31.700 0.201 0.000 1.226 398 E N -3.154 116.962 120.200 -0.140 0.000 2.153 398 E HA -0.270 nan 4.350 nan 0.000 0.194 398 E C -0.494 176.030 176.600 -0.127 0.000 0.988 398 E CA 1.328 57.432 56.400 -0.493 0.000 0.811 398 E CB -0.323 28.702 29.700 -1.124 0.000 0.746 398 E HN 0.148 8.426 8.360 -0.136 0.000 0.466 399 D N 0.161 120.529 120.400 -0.054 0.000 2.412 399 D HA -0.094 nan 4.640 nan 0.000 0.257 399 D C -1.768 174.471 176.300 -0.102 0.000 1.217 399 D CA 1.751 55.731 54.000 -0.032 0.000 0.897 399 D CB 0.235 41.064 40.800 0.048 0.000 1.132 399 D HN -0.410 7.927 8.370 -0.010 0.028 0.493 400 I N 1.613 122.085 120.570 -0.164 0.000 3.263 400 I HA 0.480 nan 4.170 nan 0.000 0.314 400 I C -2.567 173.498 176.117 -0.086 0.000 1.269 400 I CA -1.634 59.507 61.300 -0.265 0.000 0.942 400 I CB 4.187 41.777 38.000 -0.684 0.000 1.305 400 I HN -0.245 7.897 8.210 -0.114 0.000 0.474 401 Y N 3.032 123.191 120.300 -0.235 0.000 2.323 401 Y HA 0.315 nan 4.550 nan 0.000 0.322 401 Y C -3.073 172.701 175.900 -0.210 0.000 1.133 401 Y CA -0.205 57.793 58.100 -0.170 0.000 1.093 401 Y CB 3.123 41.517 38.460 -0.110 0.000 1.203 401 Y HN -0.220 8.009 8.280 -0.084 0.000 0.427 406 W N -1.388 119.489 121.300 -0.705 0.000 2.578 406 W HA 0.544 nan 4.660 nan 0.000 0.346 406 W C -0.825 175.718 176.519 0.039 0.000 1.075 406 W CA -0.682 56.544 57.345 -0.198 0.000 1.233 406 W CB 2.587 32.011 29.460 -0.060 0.000 1.358 406 W HN 0.241 7.827 8.180 -0.990 0.000 0.574 407 T N 2.815 117.600 114.554 0.386 0.000 2.909 407 T HA 0.659 nan 4.350 nan 0.000 0.299 407 T C -2.447 172.453 174.700 0.333 0.000 1.073 407 T CA -1.475 60.806 62.100 0.303 0.000 0.999 407 T CB 2.376 71.358 68.868 0.189 0.000 1.098 407 T HN 0.747 9.261 8.240 0.457 0.000 0.477 415 T N 4.765 119.416 114.554 0.162 0.000 2.765 415 T HA -0.127 nan 4.350 nan 0.000 0.284 415 T C -0.147 174.717 174.700 0.273 0.000 0.946 415 T CA 0.835 63.073 62.100 0.230 0.000 1.185 415 T CB -0.408 68.597 68.868 0.227 0.000 0.887 415 T HN 0.245 8.566 8.240 0.134 0.000 0.532 416 E N 7.577 127.994 120.200 0.362 0.000 2.398 416 E HA -0.139 nan 4.350 nan 0.000 0.263 416 E C -1.246 175.564 176.600 0.350 0.000 1.046 416 E CA 0.185 56.810 56.400 0.374 0.000 0.908 416 E CB 0.867 30.850 29.700 0.471 0.000 0.963 416 E HN -0.034 8.457 8.360 0.380 0.098 0.431 417 L N 2.877 124.196 121.223 0.160 0.000 2.365 417 L HA 0.113 nan 4.340 nan 0.000 0.267 417 L C -0.738 176.085 176.870 -0.078 0.000 1.033 417 L CA -0.144 54.678 54.840 -0.031 0.000 0.802 417 L CB 1.106 43.152 42.059 -0.021 0.000 1.267 417 L HN -0.085 8.242 8.230 0.162 0.000 0.457 418 N N -3.624 114.949 118.700 -0.211 0.000 2.783 418 N HA -0.248 nan 4.740 nan 0.000 0.247 418 N C -2.204 173.223 175.510 -0.137 0.000 1.089 418 N CA 1.096 54.045 53.050 -0.168 0.000 0.690 418 N CB -1.662 36.762 38.487 -0.106 0.000 0.991 418 N HN 0.333 8.548 8.380 -0.276 0.000 0.552 419 Y N -7.495 112.778 120.300 -0.045 0.000 2.499 419 Y HA 0.798 nan 4.550 nan 0.000 0.347 419 Y C -1.392 174.519 175.900 0.018 0.000 0.987 419 Y CA -3.409 54.661 58.100 -0.050 0.000 1.044 419 Y CB 2.473 40.987 38.460 0.089 0.000 1.245 419 Y HN -0.733 7.150 8.280 -0.661 0.000 0.461 420 K N 0.644 121.195 120.400 0.250 0.000 2.371 420 K HA 0.307 nan 4.320 nan 0.000 0.251 420 K C -1.568 175.166 176.600 0.223 0.000 0.934 420 K CA -1.879 54.516 56.287 0.179 0.000 0.798 420 K CB 3.817 36.351 32.500 0.058 0.000 1.204 420 K HN 0.581 8.964 8.250 0.221 0.000 0.427 421 N N 1.124 119.927 118.700 0.173 0.000 2.392 421 N HA 0.459 nan 4.740 nan 0.000 0.283 421 N C 0.241 175.800 175.510 0.082 0.000 1.003 421 N CA -0.592 52.533 53.050 0.126 0.000 0.892 421 N CB 1.483 40.010 38.487 0.066 0.000 1.193 421 N HN 0.069 8.533 8.380 0.140 0.000 0.487 422 T N 2.629 117.242 114.554 0.098 0.000 2.860 422 T HA 0.013 nan 4.350 nan 0.000 0.299 422 T C -0.048 174.670 174.700 0.030 0.000 1.045 422 T CA -0.413 61.730 62.100 0.071 0.000 1.071 422 T CB 0.820 69.759 68.868 0.118 0.000 0.985 422 T HN 0.087 8.412 8.240 0.141 0.000 0.537 423 E N 1.004 121.206 120.200 0.004 0.000 2.349 423 E HA 0.205 nan 4.350 nan 0.000 0.262 423 E C -1.483 175.090 176.600 -0.045 0.000 1.088 423 E CA -2.061 54.329 56.400 -0.016 0.000 0.899 423 E CB -0.093 29.597 29.700 -0.016 0.000 1.044 423 E HN 0.124 8.487 8.360 0.005 0.000 0.420 424 P HA 0.131 nan 4.420 nan 0.000 0.276 424 P C -1.330 175.918 177.300 -0.087 0.000 1.230 424 P CA -0.322 62.750 63.100 -0.047 0.000 0.776 424 P CB 0.390 32.103 31.700 0.022 0.000 0.888 425 V N 1.869 121.583 119.914 -0.333 0.000 2.715 425 V HA 0.343 nan 4.120 nan 0.000 0.310 425 V C -0.954 175.037 176.094 -0.171 0.000 1.054 425 V CA -2.190 59.929 62.300 -0.301 0.000 0.928 425 V CB 2.359 33.840 31.823 -0.569 0.000 1.007 425 V HN 0.735 8.554 8.190 -0.617 0.000 0.437 426 L N 2.499 123.656 121.223 -0.109 0.000 2.325 426 L HA 0.170 nan 4.340 nan 0.000 0.284 426 L C -0.438 176.381 176.870 -0.086 0.000 1.089 426 L CA 0.064 54.687 54.840 -0.362 0.000 0.836 426 L CB 0.324 42.156 42.059 -0.379 0.000 1.184 426 L HN 0.057 8.267 8.230 -0.033 0.000 0.444 427 D N 6.506 126.894 120.400 -0.019 0.000 2.369 427 D HA 0.066 nan 4.640 nan 0.000 0.241 427 D C -0.511 175.758 176.300 -0.052 0.000 1.271 427 D CA 0.105 54.143 54.000 0.063 0.000 0.942 427 D CB 1.675 42.487 40.800 0.020 0.000 1.129 427 D HN 0.488 8.772 8.370 -0.144 0.000 0.476 434 S N 0.393 115.962 115.700 -0.217 0.000 2.693 434 S HA 0.272 nan 4.470 nan 0.000 0.276 434 S C -1.356 172.973 174.600 -0.452 0.000 1.192 434 S CA -0.935 57.126 58.200 -0.232 0.000 0.994 434 S CB 1.776 64.914 63.200 -0.104 0.000 1.012 434 S HN -0.770 7.552 8.310 -0.156 -0.106 0.550 435 Y N -2.010 118.004 120.300 -0.477 0.000 2.487 435 Y HA 0.775 nan 4.550 nan 0.000 0.337 435 Y C -0.689 174.724 175.900 -0.811 0.000 1.076 435 Y CA -0.819 56.873 58.100 -0.681 0.000 1.115 435 Y CB 3.241 41.128 38.460 -0.954 0.000 1.235 435 Y HN -0.190 7.874 8.280 -0.360 0.000 0.468 436 F N -2.845 116.910 119.950 -0.325 0.000 2.650 436 F HA 0.975 nan 4.527 nan 0.000 0.320 436 F C -2.739 173.115 175.800 0.089 0.000 1.091 436 F CA -2.374 55.561 58.000 -0.109 0.000 0.962 436 F CB 4.357 43.298 39.000 -0.099 0.000 1.363 436 F HN 0.656 8.801 8.300 -0.258 0.000 0.482 437 M N -5.879 113.826 119.600 0.176 0.000 2.822 437 M HA 0.461 nan 4.480 nan 0.000 0.275 437 M C -2.845 173.500 176.300 0.075 0.000 1.084 437 M CA 0.437 55.787 55.300 0.084 0.000 0.814 437 M CB 3.391 36.054 32.600 0.105 0.000 1.693 437 M HN 0.685 9.136 8.290 0.269 0.000 0.531 438 Y N -1.510 118.879 120.300 0.148 0.000 2.562 438 Y HA 0.709 nan 4.550 nan 0.000 0.343 438 Y C -1.185 174.791 175.900 0.127 0.000 1.025 438 Y CA -1.462 56.730 58.100 0.154 0.000 1.082 438 Y CB 3.685 42.247 38.460 0.169 0.000 1.264 438 Y HN 0.352 8.889 8.280 0.429 0.000 0.478 439 S N -0.554 115.366 115.700 0.367 0.000 2.779 439 S HA 0.321 nan 4.470 nan 0.000 0.293 439 S C -2.179 172.750 174.600 0.547 0.000 1.150 439 S CA -1.011 57.421 58.200 0.386 0.000 1.057 439 S CB 1.272 64.639 63.200 0.278 0.000 1.021 439 S HN 0.501 9.059 8.310 0.414 0.000 0.485 440 K N 8.536 129.125 120.400 0.315 0.000 2.172 440 K HA 0.791 nan 4.320 nan 0.000 0.276 440 K C -2.598 173.949 176.600 -0.089 0.000 1.013 440 K CA -0.875 55.480 56.287 0.113 0.000 0.913 440 K CB 2.475 34.997 32.500 0.037 0.000 1.055 440 K HN 0.607 9.015 8.250 0.262 0.000 0.461 441 L N 4.916 125.887 121.223 -0.420 0.000 2.381 441 L HA 0.546 nan 4.340 nan 0.000 0.274 441 L C -2.816 173.763 176.870 -0.486 0.000 0.988 441 L CA -0.804 53.650 54.840 -0.644 0.000 0.824 441 L CB 3.768 44.964 42.059 -1.438 0.000 1.263 441 L HN 0.940 8.836 8.230 -0.383 0.104 0.410 442 R N 6.629 126.926 120.500 -0.339 0.000 2.294 442 R HA 0.766 nan 4.340 nan 0.000 0.319 442 R C -1.064 175.067 176.300 -0.283 0.000 0.984 442 R CA -0.976 54.958 56.100 -0.277 0.000 0.861 442 R CB 1.752 31.945 30.300 -0.179 0.000 1.104 442 R HN -0.308 7.794 8.270 -0.280 0.000 0.451 443 V N 1.028 120.765 119.914 -0.294 0.000 3.114 443 V HA 0.486 nan 4.120 nan 0.000 0.308 443 V C -1.809 174.212 176.094 -0.122 0.000 1.168 443 V CA -2.649 59.513 62.300 -0.230 0.000 1.015 443 V CB 3.825 35.413 31.823 -0.392 0.000 1.050 443 V HN 0.748 8.753 8.190 -0.308 0.000 0.433 444 E N 2.355 122.534 120.200 -0.034 0.000 2.220 444 E HA -0.067 nan 4.350 nan 0.000 0.272 444 E C 0.527 177.157 176.600 0.051 0.000 1.099 444 E CA -0.171 56.232 56.400 0.004 0.000 0.907 444 E CB -0.301 29.414 29.700 0.026 0.000 1.022 444 E HN 0.298 8.652 8.360 -0.010 0.000 0.428 445 K N 7.569 127.993 120.400 0.039 0.000 2.184 445 K HA -0.596 nan 4.320 nan 0.000 0.210 445 K C 1.295 177.985 176.600 0.150 0.000 1.048 445 K CA 3.907 60.257 56.287 0.105 0.000 0.931 445 K CB -0.125 32.417 32.500 0.069 0.000 0.718 445 K HN 0.706 8.848 8.250 0.001 0.108 0.465 446 K N -2.461 117.997 120.400 0.097 0.000 2.020 446 K HA -0.425 nan 4.320 nan 0.000 0.212 446 K C 2.601 179.264 176.600 0.105 0.000 1.050 446 K CA 3.457 59.792 56.287 0.080 0.000 0.929 446 K CB -0.515 32.019 32.500 0.056 0.000 0.714 446 K HN 0.147 8.405 8.250 0.072 0.036 0.443 447 N N -3.078 115.712 118.700 0.150 0.000 2.289 447 N HA -0.264 nan 4.740 nan 0.000 0.184 447 N C 0.561 176.239 175.510 0.281 0.000 1.016 447 N CA 2.298 55.471 53.050 0.205 0.000 0.872 447 N CB -0.515 38.154 38.487 0.303 0.000 0.973 447 N HN -0.279 8.185 8.380 0.140 0.000 0.433 448 W N -0.599 120.747 121.300 0.077 0.000 2.413 448 W HA -0.124 nan 4.660 nan 0.000 0.315 448 W C 1.996 178.512 176.519 -0.005 0.000 1.186 448 W CA 2.271 59.631 57.345 0.025 0.000 1.326 448 W CB 1.132 30.553 29.460 -0.066 0.000 1.153 448 W HN -0.577 7.649 8.180 0.349 0.163 0.489 449 V N -5.804 114.018 119.914 -0.153 0.000 2.626 449 V HA -0.325 nan 4.120 nan 0.000 0.252 449 V C 1.356 177.332 176.094 -0.197 0.000 1.067 449 V CA 2.889 65.035 62.300 -0.256 0.000 1.081 449 V CB -1.278 30.505 31.823 -0.067 0.000 0.686 449 V HN -0.465 7.792 8.190 0.111 0.000 0.468 450 E N -1.122 119.013 120.200 -0.107 0.000 2.478 450 E HA -0.089 nan 4.350 nan 0.000 0.198 450 E C -0.386 176.146 176.600 -0.112 0.000 1.046 450 E CA -0.151 56.201 56.400 -0.080 0.000 0.870 450 E CB 0.294 29.976 29.700 -0.029 0.000 0.818 450 E HN -0.468 7.838 8.360 -0.050 0.024 0.527 451 R N -2.407 117.983 120.500 -0.183 0.000 1.331 451 R HA -0.375 nan 4.340 nan 0.000 0.415 451 R C -2.050 174.179 176.300 -0.117 0.000 1.317 451 R CA 0.637 56.618 56.100 -0.198 0.000 1.070 451 R CB -0.848 29.356 30.300 -0.161 0.000 3.226 451 R HN -0.533 7.403 8.270 -0.239 0.191 0.497 452 N N 3.357 121.993 118.700 -0.108 0.000 2.525 452 N HA 0.222 nan 4.740 nan 0.000 0.270 452 N C -0.797 174.619 175.510 -0.157 0.000 1.321 452 N CA -1.070 51.871 53.050 -0.182 0.000 0.797 452 N CB 3.830 42.103 38.487 -0.357 0.000 1.529 452 N HN 0.249 8.572 8.380 -0.095 0.000 0.491 453 S N 3.883 119.472 115.700 -0.185 0.000 4.183 453 S HA 0.091 nan 4.470 nan 0.000 0.195 453 S C -1.152 173.460 174.600 0.021 0.000 1.421 453 S CA -0.198 57.982 58.200 -0.034 0.000 0.920 453 S CB -0.843 62.350 63.200 -0.012 0.000 1.525 453 S HN 0.543 8.723 8.310 -0.217 0.000 0.447 454 Y N 4.551 125.045 120.300 0.323 0.000 2.350 454 Y HA 0.131 nan 4.550 nan 0.000 0.340 454 Y C -1.327 174.904 175.900 0.553 0.000 1.006 454 Y CA -0.091 58.278 58.100 0.449 0.000 1.166 454 Y CB 0.273 39.021 38.460 0.480 0.000 1.168 454 Y HN -0.514 7.913 8.280 0.326 0.049 0.502 455 S N 1.777 117.835 115.700 0.595 0.000 2.541 455 S HA 0.484 nan 4.470 nan 0.000 0.280 455 S C -2.271 172.309 174.600 -0.034 0.000 1.112 455 S CA -1.139 57.230 58.200 0.282 0.000 0.925 455 S CB 3.640 66.929 63.200 0.149 0.000 1.067 455 S HN 0.779 9.345 8.310 0.597 0.102 0.479 456 c N 5.388 123.700 118.600 -0.480 0.000 2.325 456 c HA 0.537 nan 4.570 nan 0.000 0.347 456 c C -2.084 171.693 174.090 -0.522 0.000 1.263 456 c CA -1.759 53.991 56.329 -0.965 0.000 1.806 456 c CB -0.043 41.811 42.510 -1.093 0.000 2.405 456 c HN 0.121 8.145 8.230 -0.342 0.000 0.537 457 S N 8.463 123.881 115.700 -0.470 0.000 2.640 457 S HA 0.452 nan 4.470 nan 0.000 0.320 457 S C -1.738 172.606 174.600 -0.427 0.000 1.097 457 S CA -1.288 56.686 58.200 -0.378 0.000 1.092 457 S CB 1.452 64.564 63.200 -0.147 0.000 0.988 457 S HN 0.749 8.728 8.310 -0.552 0.000 0.470 458 V N 4.238 123.866 119.914 -0.476 0.000 2.732 458 V HA 0.877 nan 4.120 nan 0.000 0.310 458 V C -2.494 173.408 176.094 -0.320 0.000 1.053 458 V CA -2.551 59.535 62.300 -0.356 0.000 0.957 458 V CB 3.232 34.854 31.823 -0.335 0.000 1.018 458 V HN -0.254 7.636 8.190 -0.499 0.000 0.452 459 V N 1.388 121.236 119.914 -0.109 0.000 2.482 459 V HA 0.868 nan 4.120 nan 0.000 0.295 459 V C -2.781 173.329 176.094 0.026 0.000 1.026 459 V CA -2.416 59.883 62.300 -0.002 0.000 0.856 459 V CB 1.699 33.573 31.823 0.084 0.000 1.001 459 V HN 0.551 8.706 8.190 -0.059 0.000 0.424 460 H N 7.340 126.342 119.070 -0.114 0.000 2.894 460 H HA 0.470 nan 4.556 nan 0.000 0.367 460 H C -0.449 174.785 175.328 -0.157 0.000 1.144 460 H CA -1.351 54.604 56.048 -0.155 0.000 1.180 460 H CB 4.322 33.968 29.762 -0.192 0.000 1.758 460 H HN 0.378 8.706 8.280 0.080 0.000 0.541 461 E N 6.398 126.363 120.200 -0.392 0.000 2.130 461 E HA -0.305 nan 4.350 nan 0.000 0.196 461 E C 1.400 177.800 176.600 -0.333 0.000 0.998 461 E CA 2.837 58.912 56.400 -0.542 0.000 0.806 461 E CB -0.155 29.336 29.700 -0.349 0.000 0.738 461 E HN 0.612 8.902 8.360 -0.117 0.000 0.459 462 G N -0.725 107.728 108.800 -0.578 0.000 3.574 462 G HA2 -0.015 nan 3.960 nan 0.000 0.262 462 G HA3 -0.015 nan 3.960 nan 0.000 0.262 462 G C -1.401 173.453 174.900 -0.076 0.000 1.231 462 G CA -0.508 44.439 45.100 -0.255 0.000 1.608 462 G HN -0.150 7.370 8.290 -1.275 0.006 0.628 463 L N -1.358 119.886 121.223 0.036 0.000 2.388 463 L HA 0.300 nan 4.340 nan 0.000 0.264 463 L C 0.800 177.788 176.870 0.198 0.000 0.998 463 L CA -1.581 53.325 54.840 0.110 0.000 0.817 463 L CB 2.961 45.083 42.059 0.104 0.000 1.338 463 L HN -0.641 7.554 8.230 0.091 0.090 0.414 464 H N 4.765 123.863 119.070 0.047 0.000 2.606 464 H HA -0.414 nan 4.556 nan 0.000 0.269 464 H C -0.060 175.277 175.328 0.015 0.000 1.064 464 H CA 2.790 58.854 56.048 0.027 0.000 1.239 464 H CB 0.024 29.796 29.762 0.017 0.000 1.632 464 H HN 0.395 8.795 8.280 0.199 0.000 0.789 465 N N -1.855 116.825 118.700 -0.033 0.000 2.558 465 N HA 0.070 nan 4.740 nan 0.000 0.281 465 N C -1.700 173.817 175.510 0.012 0.000 1.219 465 N CA -0.189 52.773 53.050 -0.146 0.000 0.942 465 N CB 0.684 38.986 38.487 -0.308 0.000 1.241 465 N HN 0.143 8.473 8.380 -0.083 0.000 0.511 466 H N -6.752 112.344 119.070 0.045 0.000 3.642 466 H HA -0.332 nan 4.556 nan 0.000 0.185 466 H C -2.270 173.116 175.328 0.096 0.000 0.992 466 H CA 1.573 57.651 56.048 0.050 0.000 1.216 466 H CB -1.274 28.513 29.762 0.040 0.000 1.055 466 H HN 0.330 8.511 8.280 0.230 0.237 0.351 467 H N -2.936 116.182 119.070 0.080 0.000 2.934 467 H HA 0.416 nan 4.556 nan 0.000 0.340 467 H C -1.747 173.576 175.328 -0.009 0.000 1.008 467 H CA -1.649 54.412 56.048 0.021 0.000 1.317 467 H CB 2.105 31.867 29.762 -0.001 0.000 1.670 467 H HN -0.600 7.792 8.280 0.207 0.012 0.516 468 T N 5.009 119.495 114.554 -0.113 0.000 2.938 468 T HA 0.325 nan 4.350 nan 0.000 0.285 468 T C -1.938 172.623 174.700 -0.231 0.000 1.028 468 T CA -1.952 60.117 62.100 -0.052 0.000 1.005 468 T CB 2.385 71.214 68.868 -0.066 0.000 1.157 468 T HN 0.029 8.106 8.240 -0.272 0.000 0.550 469 T N 2.162 116.652 114.554 -0.106 0.000 3.446 469 T HA 0.132 nan 4.350 nan 0.000 0.274 469 T C -1.273 173.372 174.700 -0.093 0.000 0.834 469 T CA 0.098 62.123 62.100 -0.125 0.000 1.479 469 T CB -0.471 68.439 68.868 0.070 0.000 0.880 469 T HN -0.181 8.029 8.240 -0.049 0.000 0.567 470 K N 5.663 125.969 120.400 -0.156 0.000 2.448 470 K HA 0.093 nan 4.320 nan 0.000 0.278 470 K C -0.527 175.998 176.600 -0.125 0.000 1.009 470 K CA -0.066 56.136 56.287 -0.141 0.000 0.995 470 K CB 1.018 33.402 32.500 -0.192 0.000 0.917 470 K HN 0.211 8.336 8.250 -0.210 0.000 0.481 471 S N 2.287 117.949 115.700 -0.063 0.000 2.786 471 S HA 0.688 nan 4.470 nan 0.000 0.307 471 S C -0.870 173.723 174.600 -0.011 0.000 1.121 471 S CA -0.768 57.444 58.200 0.021 0.000 0.975 471 S CB 2.016 65.268 63.200 0.087 0.000 1.220 471 S HN -0.271 8.010 8.310 -0.049 0.000 0.550 472 F N -0.526 119.537 119.950 0.189 0.000 2.456 472 F HA 0.263 nan 4.527 nan 0.000 0.364 472 F C 0.064 175.941 175.800 0.129 0.000 1.092 472 F CA -0.537 57.594 58.000 0.217 0.000 1.125 472 F CB 1.475 40.679 39.000 0.340 0.000 1.543 472 F HN 0.333 8.862 8.300 0.381 0.000 0.504 473 S N -0.181 115.805 115.700 0.477 0.000 4.098 473 S HA 0.225 nan 4.470 nan 0.000 0.193 473 S C -0.548 174.084 174.600 0.053 0.000 1.049 473 S CA 0.664 58.989 58.200 0.209 0.000 1.034 473 S CB 1.187 64.501 63.200 0.190 0.000 1.380 473 S HN 0.008 8.764 8.310 0.744 0.000 0.629 474 R N 0.000 120.494 120.500 -0.010 0.000 2.786 474 R HA 0.000 nan 4.340 nan 0.000 0.208 474 R CA 0.000 55.966 56.100 -0.223 0.000 0.921 474 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 474 R HN 0.000 8.336 8.270 0.110 0.000 0.535