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 2j4w_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLKL ScAASGFIFS DYYMYWVRQT PEKRLEWVAT DATA SEQUENCE IDGNSYTYYV DSVKGRFTIS RDNAKNNLYL QLKSEDTAIY YcARDGPTDF DATA SEQUENCE GYWGQGTLVT VSEAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVPRXX XDC 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 0.000 176.582 176.600 -0.030 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.711 29.700 0.019 0.000 0.812 2 V N 2.161 121.984 119.914 -0.152 0.000 2.599 2 V HA 0.083 4.202 4.120 -0.001 0.000 0.300 2 V C -0.064 175.953 176.094 -0.129 0.000 1.034 2 V CA 0.514 62.647 62.300 -0.279 0.000 1.115 2 V CB 0.565 31.780 31.823 -1.014 0.000 0.934 2 V HN 0.626 nan 8.190 nan 0.000 0.485 3 Q N 4.104 123.902 119.800 -0.004 0.000 2.331 3 Q HA 0.607 4.947 4.340 -0.001 0.000 0.272 3 Q C -1.781 174.266 176.000 0.077 0.000 1.062 3 Q CA -0.850 54.972 55.803 0.033 0.000 0.806 3 Q CB 2.451 31.210 28.738 0.035 0.000 1.312 3 Q HN 0.420 nan 8.270 nan 0.000 0.431 4 L N 2.469 123.736 121.223 0.073 0.000 2.376 4 L HA 0.557 4.897 4.340 -0.001 0.000 0.275 4 L C -1.007 175.906 176.870 0.073 0.000 0.987 4 L CA -0.640 54.245 54.840 0.075 0.000 0.828 4 L CB 1.788 43.894 42.059 0.079 0.000 1.249 4 L HN 0.432 nan 8.230 nan 0.000 0.409 5 V N 3.269 123.209 119.914 0.044 0.000 2.349 5 V HA 0.386 4.506 4.120 -0.001 0.000 0.284 5 V C 0.111 176.242 176.094 0.063 0.000 1.014 5 V CA -0.808 61.524 62.300 0.054 0.000 0.826 5 V CB 1.741 33.582 31.823 0.029 0.000 1.009 5 V HN 0.672 nan 8.190 nan 0.000 0.431 6 E N 2.636 122.903 120.200 0.111 0.000 2.371 6 E HA 0.716 5.066 4.350 -0.001 0.000 0.257 6 E C 0.244 176.912 176.600 0.115 0.000 1.134 6 E CA -0.047 56.453 56.400 0.166 0.000 0.919 6 E CB 1.209 31.063 29.700 0.258 0.000 1.025 6 E HN 0.880 nan 8.360 nan 0.000 0.438 7 S N -1.233 114.538 115.700 0.118 0.000 2.661 7 S HA 0.635 5.105 4.470 -0.001 0.000 0.268 7 S C 0.527 175.147 174.600 0.032 0.000 1.162 7 S CA -0.434 57.800 58.200 0.057 0.000 0.817 7 S CB 1.179 64.402 63.200 0.038 0.000 1.141 7 S HN 1.068 nan 8.310 nan 0.000 0.477 8 G N -0.415 108.381 108.800 -0.007 0.000 2.175 8 G HA2 0.038 3.998 3.960 -0.001 0.000 0.244 8 G HA3 0.038 3.998 3.960 -0.001 0.000 0.244 8 G C 0.757 175.610 174.900 -0.079 0.000 0.982 8 G CA 0.209 45.285 45.100 -0.040 0.000 0.641 8 G HN 1.726 nan 8.290 nan 0.000 0.527 9 G N 0.049 108.808 108.800 -0.068 0.000 2.432 9 G HA2 0.667 4.627 3.960 -0.001 0.000 0.239 9 G HA3 0.667 4.627 3.960 -0.001 0.000 0.239 9 G C 0.519 175.370 174.900 -0.083 0.000 1.291 9 G CA 0.780 45.829 45.100 -0.086 0.000 0.863 9 G HN 1.558 nan 8.290 nan 0.000 0.560 10 G N -0.045 108.702 108.800 -0.087 0.000 2.488 10 G HA2 0.518 4.478 3.960 -0.001 0.000 0.301 10 G HA3 0.518 4.478 3.960 -0.001 0.000 0.301 10 G C -1.476 173.390 174.900 -0.057 0.000 1.339 10 G CA -0.879 44.176 45.100 -0.075 0.000 0.803 10 G HN 0.979 nan 8.290 nan 0.000 0.482 11 L N 0.293 121.495 121.223 -0.036 0.000 2.380 11 L HA 0.754 5.094 4.340 -0.001 0.000 0.273 11 L C -0.411 176.471 176.870 0.020 0.000 1.138 11 L CA -0.151 54.697 54.840 0.014 0.000 0.832 11 L CB 1.258 43.360 42.059 0.072 0.000 1.124 11 L HN 0.421 nan 8.230 nan 0.000 0.454 12 V N 4.594 124.530 119.914 0.037 0.000 2.891 12 V HA 0.361 4.481 4.120 -0.001 0.000 0.304 12 V C -0.392 175.730 176.094 0.047 0.000 1.171 12 V CA -1.168 61.144 62.300 0.021 0.000 0.943 12 V CB 1.995 33.806 31.823 -0.020 0.000 1.037 12 V HN 0.724 nan 8.190 nan 0.000 0.427 13 K N 3.465 123.889 120.400 0.040 0.000 2.258 13 K HA 0.332 4.652 4.320 -0.001 0.000 0.264 13 K C -2.528 174.093 176.600 0.034 0.000 1.007 13 K CA -1.373 54.940 56.287 0.043 0.000 0.941 13 K CB 0.408 32.926 32.500 0.030 0.000 0.966 13 K HN 0.350 nan 8.250 nan 0.000 0.480 14 P HA -0.091 nan 4.420 nan 0.000 0.265 14 P C 0.600 177.914 177.300 0.023 0.000 1.187 14 P CA 0.882 64.003 63.100 0.035 0.000 0.766 14 P CB 0.447 32.167 31.700 0.033 0.000 0.820 15 G N 1.411 110.225 108.800 0.023 0.000 2.205 15 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.261 15 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.261 15 G C 0.695 175.598 174.900 0.005 0.000 0.980 15 G CA 0.028 45.137 45.100 0.015 0.000 0.632 15 G HN 0.891 nan 8.290 nan 0.000 0.533 16 G N -0.317 108.484 108.800 0.001 0.000 2.553 16 G HA2 0.706 4.665 3.960 -0.001 0.000 0.278 16 G HA3 0.706 4.665 3.960 -0.001 0.000 0.278 16 G C 0.331 175.211 174.900 -0.034 0.000 1.349 16 G CA 1.057 46.148 45.100 -0.015 0.000 1.037 16 G HN 1.805 nan 8.290 nan 0.000 0.508 17 S N -1.837 113.829 115.700 -0.057 0.000 2.651 17 S HA 0.808 5.278 4.470 -0.001 0.000 0.279 17 S C -1.120 173.407 174.600 -0.122 0.000 1.148 17 S CA -0.776 57.368 58.200 -0.093 0.000 0.837 17 S CB 1.965 65.116 63.200 -0.080 0.000 1.138 17 S HN 1.011 nan 8.310 nan 0.000 0.478 18 L N 0.360 121.476 121.223 -0.179 0.000 2.789 18 L HA 0.562 4.901 4.340 -0.001 0.000 0.258 18 L C -2.097 174.617 176.870 -0.260 0.000 0.966 18 L CA -0.536 54.184 54.840 -0.201 0.000 0.916 18 L CB 2.151 44.075 42.059 -0.225 0.000 1.475 18 L HN 1.048 nan 8.230 nan 0.000 0.418 19 K N 3.925 124.197 120.400 -0.214 0.000 2.545 19 K HA 0.632 4.952 4.320 -0.001 0.000 0.252 19 K C -1.760 174.748 176.600 -0.154 0.000 0.948 19 K CA -0.547 55.621 56.287 -0.198 0.000 0.827 19 K CB 1.399 33.815 32.500 -0.140 0.000 1.128 19 K HN 0.526 nan 8.250 nan 0.000 0.429 20 L N 2.650 123.737 121.223 -0.225 0.000 2.375 20 L HA 0.447 4.786 4.340 -0.001 0.000 0.271 20 L C -0.117 176.839 176.870 0.144 0.000 1.107 20 L CA -0.711 54.040 54.840 -0.149 0.000 0.806 20 L CB 1.785 43.559 42.059 -0.475 0.000 1.146 20 L HN 0.666 nan 8.230 nan 0.000 0.447 21 S N 0.364 116.196 115.700 0.220 0.000 2.607 21 S HA 0.566 5.035 4.470 -0.001 0.000 0.303 21 S C -1.040 173.709 174.600 0.249 0.000 1.086 21 S CA -0.642 57.702 58.200 0.240 0.000 0.995 21 S CB 2.141 65.443 63.200 0.170 0.000 1.084 21 S HN 0.727 nan 8.310 nan 0.000 0.507 22 c N 2.169 120.808 118.600 0.065 0.000 2.505 22 c HA 0.780 5.350 4.570 -0.001 0.000 0.342 22 c C -0.260 173.742 174.090 -0.147 0.000 1.121 22 c CA -0.489 55.838 56.329 -0.004 0.000 1.306 22 c CB -0.661 41.770 42.510 -0.132 0.000 1.897 22 c HN 0.973 nan 8.230 nan 0.000 0.446 23 A N 5.015 127.770 122.820 -0.108 0.000 2.366 23 A HA 0.721 5.040 4.320 -0.001 0.000 0.322 23 A C 0.492 177.985 177.584 -0.151 0.000 1.397 23 A CA 0.236 52.173 52.037 -0.168 0.000 0.984 23 A CB 0.056 18.994 19.000 -0.103 0.000 1.149 23 A HN 1.807 nan 8.150 nan 0.000 0.540 24 A N 2.834 125.501 122.820 -0.255 0.000 2.327 24 A HA 0.767 5.086 4.320 -0.001 0.000 0.283 24 A C 0.585 178.043 177.584 -0.211 0.000 1.127 24 A CA 0.334 52.292 52.037 -0.132 0.000 0.810 24 A CB 0.255 19.215 19.000 -0.067 0.000 1.066 24 A HN 1.971 nan 8.150 nan 0.000 0.492 25 S N 0.086 115.747 115.700 -0.064 0.000 2.643 25 S HA 0.704 5.173 4.470 -0.001 0.000 0.270 25 S C 0.421 175.053 174.600 0.054 0.000 1.166 25 S CA 0.177 58.305 58.200 -0.120 0.000 0.815 25 S CB 0.830 63.980 63.200 -0.084 0.000 1.139 25 S HN 2.576 nan 8.310 nan 0.000 0.472 26 G N 0.125 108.935 108.800 0.016 0.000 2.148 26 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.254 26 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.254 26 G C -0.193 174.851 174.900 0.240 0.000 0.981 26 G CA 0.937 46.100 45.100 0.104 0.000 0.670 26 G HN 1.978 nan 8.290 nan 0.000 0.528 27 F N -2.812 117.111 119.950 -0.045 0.000 2.831 27 F HA 0.733 5.260 4.527 -0.001 0.000 0.318 27 F C -0.495 175.359 175.800 0.090 0.000 1.174 27 F CA -2.923 55.075 58.000 -0.003 0.000 0.918 27 F CB 0.533 39.462 39.000 -0.119 0.000 1.364 27 F HN -0.038 nan 8.300 nan 0.000 0.475 28 I N 3.218 123.901 120.570 0.188 0.000 2.311 28 I HA 0.112 4.281 4.170 -0.001 0.000 0.297 28 I C 0.818 176.997 176.117 0.103 0.000 1.131 28 I CA -0.166 61.186 61.300 0.088 0.000 1.289 28 I CB 0.224 38.307 38.000 0.137 0.000 1.446 28 I HN 0.680 nan 8.210 nan 0.000 0.524 29 F N 5.048 124.786 119.950 -0.354 0.000 2.147 29 F HA -0.322 4.204 4.527 -0.000 0.000 0.301 29 F C 2.565 178.393 175.800 0.047 0.000 1.084 29 F CA 2.147 59.964 58.000 -0.306 0.000 1.268 29 F CB 0.022 38.823 39.000 -0.331 0.000 1.009 29 F HN 0.538 nan 8.300 nan 0.000 0.486 30 S N -1.578 114.129 115.700 0.010 0.000 2.562 30 S HA -0.038 4.432 4.470 -0.001 0.000 0.221 30 S C 1.303 175.862 174.600 -0.068 0.000 0.975 30 S CA 0.622 58.771 58.200 -0.086 0.000 0.918 30 S CB -0.445 62.763 63.200 0.013 0.000 0.772 30 S HN 0.360 nan 8.310 nan 0.000 0.531 31 D N 0.430 120.831 120.400 0.001 0.000 2.349 31 D HA 0.191 4.830 4.640 -0.001 0.000 0.224 31 D C -0.788 175.306 176.300 -0.345 0.000 1.029 31 D CA 0.496 54.401 54.000 -0.159 0.000 0.879 31 D CB 0.062 40.717 40.800 -0.241 0.000 0.906 31 D HN 0.502 nan 8.370 nan 0.000 0.528 32 Y N -0.863 119.428 120.300 -0.014 0.000 2.477 32 Y HA 0.250 4.800 4.550 -0.000 0.000 0.347 32 Y C -0.078 175.792 175.900 -0.049 0.000 0.981 32 Y CA -1.332 56.784 58.100 0.028 0.000 1.033 32 Y CB 0.904 39.403 38.460 0.066 0.000 1.245 32 Y HN -0.228 nan 8.280 nan 0.000 0.455 33 Y N 2.687 122.945 120.300 -0.070 0.000 2.511 33 Y HA 0.176 4.725 4.550 -0.001 0.000 0.347 33 Y C 0.275 175.903 175.900 -0.454 0.000 1.257 33 Y CA -0.037 57.925 58.100 -0.231 0.000 1.469 33 Y CB 0.356 38.672 38.460 -0.241 0.000 1.353 33 Y HN 0.328 nan 8.280 nan 0.000 0.617 34 M N 2.424 121.792 119.600 -0.387 0.000 2.572 34 M HA 0.392 4.872 4.480 -0.001 0.000 0.299 34 M C -1.470 174.566 176.300 -0.439 0.000 1.205 34 M CA -1.118 53.903 55.300 -0.465 0.000 0.876 34 M CB 2.116 34.574 32.600 -0.237 0.000 1.728 34 M HN 0.616 nan 8.290 nan 0.000 0.458 35 Y N -1.000 119.310 120.300 0.017 0.000 2.576 35 Y HA 0.582 5.131 4.550 -0.001 0.000 0.346 35 Y C -1.168 174.633 175.900 -0.166 0.000 1.018 35 Y CA -0.832 57.332 58.100 0.107 0.000 1.050 35 Y CB 2.052 40.675 38.460 0.271 0.000 1.280 35 Y HN 0.629 nan 8.280 nan 0.000 0.474 36 W N 1.167 122.604 121.300 0.229 0.000 2.632 36 W HA 0.752 5.412 4.660 -0.000 0.000 0.328 36 W C -1.463 175.047 176.519 -0.015 0.000 1.044 36 W CA -0.741 56.674 57.345 0.117 0.000 1.225 36 W CB 1.907 31.461 29.460 0.156 0.000 1.396 36 W HN 0.099 nan 8.180 nan 0.000 0.499 37 V N 3.818 123.867 119.914 0.225 0.000 2.789 37 V HA 0.611 4.730 4.120 -0.001 0.000 0.311 37 V C -0.316 175.907 176.094 0.214 0.000 1.073 37 V CA -1.302 61.032 62.300 0.057 0.000 0.921 37 V CB 1.931 33.549 31.823 -0.342 0.000 1.009 37 V HN 0.598 nan 8.190 nan 0.000 0.426 38 R N 3.015 123.555 120.500 0.067 0.000 2.854 38 R HA 0.795 5.135 4.340 -0.001 0.000 0.271 38 R C -1.101 175.220 176.300 0.035 0.000 0.996 38 R CA -0.894 55.126 56.100 -0.135 0.000 0.961 38 R CB 2.405 32.255 30.300 -0.750 0.000 1.182 38 R HN 0.656 nan 8.270 nan 0.000 0.479 39 Q N 1.848 121.660 119.800 0.019 0.000 2.325 39 Q HA 0.239 4.579 4.340 -0.001 0.000 0.270 39 Q C -0.809 175.193 176.000 0.004 0.000 1.020 39 Q CA -0.702 55.154 55.803 0.089 0.000 0.785 39 Q CB 2.074 30.952 28.738 0.234 0.000 1.259 39 Q HN 0.841 nan 8.270 nan 0.000 0.452 40 T N 0.789 115.355 114.554 0.019 0.000 2.766 40 T HA 0.264 4.614 4.350 -0.001 0.000 0.295 40 T C -1.833 172.893 174.700 0.043 0.000 1.024 40 T CA -1.263 60.851 62.100 0.024 0.000 1.018 40 T CB 0.509 69.398 68.868 0.036 0.000 1.002 40 T HN 0.422 nan 8.240 nan 0.000 0.532 41 P HA -0.056 nan 4.420 nan 0.000 0.216 41 P C 0.887 178.223 177.300 0.060 0.000 1.150 41 P CA 0.989 64.127 63.100 0.063 0.000 0.837 41 P CB -0.068 31.679 31.700 0.078 0.000 0.786 42 E N -1.079 119.154 120.200 0.055 0.000 2.516 42 E HA -0.038 4.312 4.350 -0.001 0.000 0.199 42 E C 0.511 177.139 176.600 0.047 0.000 1.069 42 E CA 0.318 56.748 56.400 0.049 0.000 0.876 42 E CB -0.488 29.239 29.700 0.046 0.000 0.843 42 E HN 0.006 nan 8.360 nan 0.000 0.530 43 K N -0.410 120.021 120.400 0.051 0.000 3.446 43 K HA -0.169 4.151 4.320 -0.001 0.000 0.312 43 K C -0.675 175.957 176.600 0.054 0.000 1.329 43 K CA 0.423 56.742 56.287 0.052 0.000 0.935 43 K CB -0.966 31.559 32.500 0.042 0.000 1.281 43 K HN 0.053 nan 8.250 nan 0.000 0.457 44 R N 0.633 121.166 120.500 0.055 0.000 2.442 44 R HA 0.199 4.538 4.340 -0.001 0.000 0.291 44 R C 0.348 176.696 176.300 0.079 0.000 1.069 44 R CA -0.231 55.906 56.100 0.062 0.000 1.022 44 R CB 0.271 30.606 30.300 0.058 0.000 0.976 44 R HN 0.159 nan 8.270 nan 0.000 0.443 45 L N 3.152 124.433 121.223 0.096 0.000 2.292 45 L HA 0.300 4.639 4.340 -0.001 0.000 0.284 45 L C 0.317 177.272 176.870 0.143 0.000 1.065 45 L CA 0.018 54.940 54.840 0.136 0.000 0.806 45 L CB 0.892 43.047 42.059 0.160 0.000 1.175 45 L HN 0.448 nan 8.230 nan 0.000 0.431 46 E N 2.720 123.006 120.200 0.143 0.000 2.274 46 E HA 0.096 4.446 4.350 -0.001 0.000 0.269 46 E C -1.584 175.125 176.600 0.182 0.000 0.891 46 E CA -0.745 55.751 56.400 0.159 0.000 0.784 46 E CB 2.031 31.794 29.700 0.105 0.000 1.225 46 E HN 0.432 nan 8.360 nan 0.000 0.412 47 W N 4.806 126.137 121.300 0.052 0.000 2.251 47 W HA 0.143 4.803 4.660 -0.000 0.000 0.327 47 W C 0.482 177.085 176.519 0.139 0.000 1.361 47 W CA 0.160 57.538 57.345 0.054 0.000 1.234 47 W CB 0.910 30.439 29.460 0.116 0.000 1.212 47 W HN 0.385 nan 8.180 nan 0.000 0.557 48 V N 4.851 124.419 119.914 -0.576 0.000 2.908 48 V HA 0.605 4.725 4.120 -0.001 0.000 0.240 48 V C 0.348 175.866 176.094 -0.959 0.000 1.117 48 V CA 0.894 62.871 62.300 -0.538 0.000 1.133 48 V CB -0.248 31.587 31.823 0.020 0.000 0.857 48 V HN 0.942 nan 8.190 nan 0.000 0.478 49 A N -0.693 121.624 122.820 -0.839 0.000 2.604 49 A HA 0.750 5.069 4.320 -0.001 0.000 0.295 49 A C -0.547 177.181 177.584 0.240 0.000 1.067 49 A CA -0.114 51.703 52.037 -0.368 0.000 0.683 49 A CB 1.588 20.610 19.000 0.035 0.000 1.281 49 A HN 0.272 nan 8.150 nan 0.000 0.407 50 T N 1.506 116.355 114.554 0.491 0.000 2.876 50 T HA 0.686 5.036 4.350 -0.001 0.000 0.289 50 T C -0.316 174.608 174.700 0.374 0.000 1.014 50 T CA -0.174 62.320 62.100 0.656 0.000 0.986 50 T CB 1.299 70.694 68.868 0.879 0.000 1.021 50 T HN 0.722 nan 8.240 nan 0.000 0.458 51 I N 1.412 122.114 120.570 0.220 0.000 3.516 51 I HA 0.574 4.743 4.170 -0.001 0.000 0.297 51 I C -1.063 174.974 176.117 -0.134 0.000 1.139 51 I CA -0.982 60.366 61.300 0.079 0.000 1.020 51 I CB 2.109 40.141 38.000 0.054 0.000 1.341 51 I HN 0.758 nan 8.210 nan 0.000 0.490 52 D N 0.795 120.843 120.400 -0.586 0.000 2.616 52 D HA 0.560 5.200 4.640 -0.001 0.000 0.260 52 D C 0.449 176.668 176.300 -0.136 0.000 1.158 52 D CA 0.283 54.133 54.000 -0.251 0.000 1.085 52 D CB 0.745 41.448 40.800 -0.161 0.000 1.222 52 D HN 0.901 nan 8.370 nan 0.000 0.626 53 G N 0.262 109.023 108.800 -0.064 0.000 2.591 53 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.298 53 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.298 53 G C -0.161 174.748 174.900 0.014 0.000 1.195 53 G CA 0.211 45.306 45.100 -0.009 0.000 0.989 53 G HN 0.769 nan 8.290 nan 0.000 0.551 54 N N 1.496 120.237 118.700 0.069 0.000 2.458 54 N HA 0.389 5.129 4.740 -0.001 0.000 0.270 54 N C 0.535 176.072 175.510 0.046 0.000 1.102 54 N CA 0.651 53.733 53.050 0.053 0.000 0.967 54 N CB 1.454 39.977 38.487 0.061 0.000 1.078 54 N HN 0.895 nan 8.380 nan 0.000 0.471 55 S N 3.199 118.877 115.700 -0.037 0.000 3.361 55 S HA -0.126 4.344 4.470 -0.001 0.000 0.396 55 S C -0.718 173.785 174.600 -0.162 0.000 1.165 55 S CA 0.252 58.416 58.200 -0.061 0.000 1.192 55 S CB -0.684 62.480 63.200 -0.060 0.000 0.843 55 S HN 0.306 nan 8.310 nan 0.000 0.528 56 Y N 3.494 123.730 120.300 -0.106 0.000 2.328 56 Y HA 0.414 4.963 4.550 -0.000 0.000 0.337 56 Y C 0.940 176.708 175.900 -0.219 0.000 0.966 56 Y CA -0.480 57.522 58.100 -0.163 0.000 1.136 56 Y CB 1.977 40.386 38.460 -0.085 0.000 1.170 56 Y HN 0.759 nan 8.280 nan 0.000 0.470 57 T N 0.389 114.803 114.554 -0.234 0.000 2.888 57 T HA 0.717 5.066 4.350 -0.001 0.000 0.284 57 T C -1.227 173.184 174.700 -0.482 0.000 1.017 57 T CA -0.722 61.237 62.100 -0.235 0.000 1.022 57 T CB 1.160 69.959 68.868 -0.116 0.000 1.013 57 T HN 0.378 nan 8.240 nan 0.000 0.465 58 Y N 0.080 120.300 120.300 -0.132 0.000 2.553 58 Y HA 0.670 5.220 4.550 -0.001 0.000 0.347 58 Y C -0.936 174.815 175.900 -0.250 0.000 1.019 58 Y CA -1.313 56.823 58.100 0.060 0.000 1.032 58 Y CB 1.988 40.674 38.460 0.377 0.000 1.284 58 Y HN 0.724 nan 8.280 nan 0.000 0.466 59 Y N -0.278 120.293 120.300 0.452 0.000 2.553 59 Y HA 0.539 5.089 4.550 -0.000 0.000 0.347 59 Y C -0.491 175.494 175.900 0.143 0.000 1.019 59 Y CA -1.362 56.801 58.100 0.106 0.000 1.032 59 Y CB 1.777 40.270 38.460 0.055 0.000 1.284 59 Y HN 0.441 nan 8.280 nan 0.000 0.466 60 V N 2.850 122.770 119.914 0.010 0.000 2.686 60 V HA 0.016 4.135 4.120 -0.001 0.000 0.295 60 V C 0.425 176.591 176.094 0.121 0.000 1.055 60 V CA 0.165 62.567 62.300 0.171 0.000 1.050 60 V CB 1.013 32.864 31.823 0.047 0.000 0.984 60 V HN 0.919 nan 8.190 nan 0.000 0.482 61 D N 2.923 123.408 120.400 0.142 0.000 2.116 61 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 61 D C 2.180 178.477 176.300 -0.005 0.000 0.998 61 D CA 2.069 56.117 54.000 0.079 0.000 0.836 61 D CB -0.209 40.641 40.800 0.083 0.000 0.951 61 D HN 0.854 nan 8.370 nan 0.000 0.449 62 S N -0.379 115.306 115.700 -0.024 0.000 2.528 62 S HA -0.091 4.378 4.470 -0.001 0.000 0.244 62 S C 1.769 176.247 174.600 -0.202 0.000 0.982 62 S CA 0.533 58.685 58.200 -0.080 0.000 0.953 62 S CB -0.007 63.160 63.200 -0.056 0.000 0.754 62 S HN 0.102 nan 8.310 nan 0.000 0.529 63 V N 0.005 119.758 119.914 -0.268 0.000 3.604 63 V HA 0.289 4.409 4.120 -0.001 0.000 0.277 63 V C 0.775 176.626 176.094 -0.405 0.000 1.399 63 V CA -0.302 61.671 62.300 -0.545 0.000 1.034 63 V CB 0.074 31.414 31.823 -0.804 0.000 0.824 63 V HN 0.321 nan 8.190 nan 0.000 0.439 64 K N 0.565 120.826 120.400 -0.231 0.000 2.524 64 K HA 0.223 4.542 4.320 -0.001 0.000 0.279 64 K C 1.332 177.803 176.600 -0.214 0.000 0.993 64 K CA 1.183 57.333 56.287 -0.228 0.000 1.030 64 K CB 0.249 32.709 32.500 -0.066 0.000 0.891 64 K HN 0.428 nan 8.250 nan 0.000 0.488 65 G N 3.222 111.870 108.800 -0.254 0.000 2.189 65 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.267 65 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.267 65 G C 0.800 175.633 174.900 -0.113 0.000 0.975 65 G CA 0.859 45.864 45.100 -0.157 0.000 0.644 65 G HN 0.739 nan 8.290 nan 0.000 0.537 66 R N -1.603 118.828 120.500 -0.116 0.000 2.243 66 R HA 0.388 4.728 4.340 -0.001 0.000 0.193 66 R C 0.466 176.925 176.300 0.265 0.000 0.933 66 R CA 0.139 56.264 56.100 0.042 0.000 1.105 66 R CB 0.256 30.569 30.300 0.021 0.000 1.169 66 R HN 0.235 nan 8.270 nan 0.000 0.599 67 F N 1.040 120.869 119.950 -0.201 0.000 2.403 67 F HA 0.453 4.980 4.527 -0.001 0.000 0.326 67 F C 0.278 175.967 175.800 -0.185 0.000 1.081 67 F CA -1.038 56.867 58.000 -0.158 0.000 1.041 67 F CB 1.557 40.518 39.000 -0.066 0.000 1.234 67 F HN -0.254 nan 8.300 nan 0.000 0.503 68 T N 3.185 117.845 114.554 0.177 0.000 3.011 68 T HA 0.450 4.799 4.350 -0.001 0.000 0.303 68 T C -0.792 174.089 174.700 0.302 0.000 0.997 68 T CA -0.399 61.845 62.100 0.240 0.000 1.007 68 T CB 1.667 70.595 68.868 0.101 0.000 1.017 68 T HN 0.516 nan 8.240 nan 0.000 0.443 69 I N 3.517 124.355 120.570 0.446 0.000 2.392 69 I HA 0.722 4.892 4.170 -0.001 0.000 0.295 69 I C -0.052 176.249 176.117 0.308 0.000 0.985 69 I CA 0.082 61.606 61.300 0.373 0.000 1.221 69 I CB 0.809 39.029 38.000 0.367 0.000 1.366 69 I HN 0.816 nan 8.210 nan 0.000 0.467 70 S N 6.499 122.407 115.700 0.346 0.000 2.671 70 S HA 0.812 5.281 4.470 -0.001 0.000 0.277 70 S C -0.898 173.922 174.600 0.366 0.000 1.165 70 S CA -1.060 57.321 58.200 0.301 0.000 0.822 70 S CB 2.022 65.375 63.200 0.254 0.000 1.150 70 S HN 0.893 nan 8.310 nan 0.000 0.479 71 R N -0.462 120.230 120.500 0.319 0.000 2.739 71 R HA 0.776 5.115 4.340 -0.001 0.000 0.271 71 R C -2.300 174.200 176.300 0.334 0.000 1.010 71 R CA -0.703 55.597 56.100 0.334 0.000 0.897 71 R CB 1.423 31.889 30.300 0.276 0.000 1.236 71 R HN 0.544 nan 8.270 nan 0.000 0.466 72 D N 0.822 121.416 120.400 0.323 0.000 2.389 72 D HA 0.257 4.897 4.640 -0.001 0.000 0.256 72 D C -0.527 175.886 176.300 0.187 0.000 1.239 72 D CA -0.554 53.592 54.000 0.243 0.000 0.925 72 D CB 1.181 42.154 40.800 0.287 0.000 1.145 72 D HN 0.583 nan 8.370 nan 0.000 0.542 73 N N 1.972 120.808 118.700 0.226 0.000 2.396 73 N HA -0.051 4.689 4.740 -0.001 0.000 0.180 73 N C 1.611 177.186 175.510 0.107 0.000 1.028 73 N CA 0.823 54.029 53.050 0.260 0.000 0.893 73 N CB 0.083 38.691 38.487 0.203 0.000 0.967 73 N HN 0.508 nan 8.380 nan 0.000 0.440 74 A N 1.154 124.013 122.820 0.065 0.000 1.902 74 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 74 A C 1.850 179.421 177.584 -0.022 0.000 1.181 74 A CA 1.265 53.315 52.037 0.022 0.000 0.623 74 A CB -0.115 18.900 19.000 0.025 0.000 0.818 74 A HN 0.147 nan 8.150 nan 0.000 0.443 75 K N -0.600 119.775 120.400 -0.041 0.000 2.397 75 K HA 0.085 4.404 4.320 -0.001 0.000 0.202 75 K C -0.406 176.047 176.600 -0.246 0.000 1.022 75 K CA -0.087 56.143 56.287 -0.095 0.000 1.141 75 K CB 0.203 32.686 32.500 -0.028 0.000 0.857 75 K HN 0.402 nan 8.250 nan 0.000 0.514 76 N N 1.867 120.342 118.700 -0.375 0.000 2.710 76 N HA -0.207 4.533 4.740 -0.001 0.000 0.249 76 N C -1.212 173.557 175.510 -1.234 0.000 1.059 76 N CA 0.966 53.483 53.050 -0.889 0.000 0.720 76 N CB -1.534 36.603 38.487 -0.584 0.000 0.983 76 N HN 0.484 nan 8.380 nan 0.000 0.544 77 N N -0.189 117.959 118.700 -0.920 0.000 2.319 77 N HA 0.637 5.377 4.740 -0.001 0.000 0.305 77 N C -0.652 174.504 175.510 -0.591 0.000 1.103 77 N CA -0.766 51.830 53.050 -0.757 0.000 0.815 77 N CB 1.903 40.003 38.487 -0.644 0.000 1.288 77 N HN 0.060 nan 8.380 nan 0.000 0.493 78 L N 1.742 122.694 121.223 -0.452 0.000 2.342 78 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 78 L C -1.732 174.981 176.870 -0.262 0.000 1.008 78 L CA -0.389 54.372 54.840 -0.131 0.000 0.818 78 L CB 0.852 42.929 42.059 0.031 0.000 1.296 78 L HN 0.501 nan 8.230 nan 0.000 0.427 79 Y N 3.836 124.391 120.300 0.425 0.000 2.581 79 Y HA 0.717 5.266 4.550 -0.001 0.000 0.345 79 Y C -1.105 174.991 175.900 0.325 0.000 1.036 79 Y CA -0.981 57.332 58.100 0.355 0.000 1.042 79 Y CB 1.908 40.460 38.460 0.154 0.000 1.289 79 Y HN 0.492 nan 8.280 nan 0.000 0.471 80 L N 2.550 123.831 121.223 0.097 0.000 2.518 80 L HA 0.480 4.820 4.340 -0.001 0.000 0.262 80 L C -0.920 175.756 176.870 -0.324 0.000 0.982 80 L CA -0.599 54.057 54.840 -0.306 0.000 0.873 80 L CB 1.181 42.542 42.059 -1.164 0.000 1.198 80 L HN 0.700 nan 8.230 nan 0.000 0.427 81 Q N 3.517 123.212 119.800 -0.175 0.000 2.340 81 Q HA 0.785 5.125 4.340 -0.001 0.000 0.249 81 Q C -1.636 174.150 176.000 -0.357 0.000 0.957 81 Q CA 0.296 55.968 55.803 -0.217 0.000 0.882 81 Q CB 1.108 29.782 28.738 -0.107 0.000 1.235 81 Q HN 0.728 nan 8.270 nan 0.000 0.439 82 L N 2.332 123.590 121.223 0.059 0.000 2.643 82 L HA 0.466 4.806 4.340 -0.001 0.000 0.257 82 L C -1.129 175.788 176.870 0.078 0.000 0.922 82 L CA -0.628 54.264 54.840 0.087 0.000 0.909 82 L CB 2.312 44.394 42.059 0.038 0.000 1.424 82 L HN 0.599 nan 8.230 nan 0.000 0.422 83 K N -0.045 120.415 120.400 0.099 0.000 2.267 83 K HA 0.388 4.707 4.320 -0.001 0.000 0.246 83 K C 0.782 177.435 176.600 0.088 0.000 0.954 83 K CA -0.315 56.018 56.287 0.076 0.000 0.824 83 K CB 2.108 34.644 32.500 0.060 0.000 1.167 83 K HN 0.649 nan 8.250 nan 0.000 0.431 84 S N 0.926 116.671 115.700 0.074 0.000 2.387 84 S HA -0.217 4.252 4.470 -0.001 0.000 0.230 84 S C 1.210 175.865 174.600 0.091 0.000 1.035 84 S CA 1.628 59.878 58.200 0.083 0.000 1.014 84 S CB -0.321 62.922 63.200 0.071 0.000 0.836 84 S HN 0.644 nan 8.310 nan 0.000 0.466 85 E N 1.776 122.024 120.200 0.080 0.000 2.331 85 E HA -0.091 4.259 4.350 -0.001 0.000 0.199 85 E C 1.228 177.895 176.600 0.111 0.000 1.008 85 E CA 1.261 57.709 56.400 0.080 0.000 0.843 85 E CB -0.325 29.409 29.700 0.057 0.000 0.761 85 E HN 0.668 nan 8.360 nan 0.000 0.507 86 D N 0.311 120.805 120.400 0.157 0.000 2.349 86 D HA -0.019 4.621 4.640 -0.001 0.000 0.224 86 D C -0.062 176.407 176.300 0.283 0.000 1.029 86 D CA 0.402 54.563 54.000 0.268 0.000 0.879 86 D CB 0.053 41.071 40.800 0.363 0.000 0.906 86 D HN 0.058 nan 8.370 nan 0.000 0.528 87 T N 1.549 116.211 114.554 0.181 0.000 2.867 87 T HA 0.401 4.750 4.350 -0.001 0.000 0.297 87 T C 0.242 175.015 174.700 0.122 0.000 0.989 87 T CA 0.070 62.266 62.100 0.160 0.000 1.159 87 T CB 0.910 69.851 68.868 0.123 0.000 0.928 87 T HN 0.191 nan 8.240 nan 0.000 0.538 88 A N 3.602 126.497 122.820 0.125 0.000 2.489 88 A HA 0.493 4.813 4.320 -0.001 0.000 0.293 88 A C -1.223 176.356 177.584 -0.008 0.000 1.004 88 A CA -0.970 51.057 52.037 -0.015 0.000 0.626 88 A CB 0.627 19.494 19.000 -0.222 0.000 1.345 88 A HN 0.693 nan 8.150 nan 0.000 0.447 89 I N 1.067 121.567 120.570 -0.116 0.000 2.441 89 I HA 0.275 4.444 4.170 -0.001 0.000 0.287 89 I C -0.950 174.962 176.117 -0.342 0.000 1.049 89 I CA 0.005 61.191 61.300 -0.191 0.000 1.381 89 I CB 0.312 38.127 38.000 -0.308 0.000 1.409 89 I HN 0.551 nan 8.210 nan 0.000 0.523 90 Y N 5.848 126.026 120.300 -0.202 0.000 2.335 90 Y HA 0.405 4.955 4.550 -0.001 0.000 0.339 90 Y C -0.435 175.489 175.900 0.040 0.000 0.987 90 Y CA -0.380 57.706 58.100 -0.024 0.000 1.140 90 Y CB 0.962 39.406 38.460 -0.028 0.000 1.173 90 Y HN 0.315 nan 8.280 nan 0.000 0.486 91 Y N 1.967 122.547 120.300 0.467 0.000 2.377 91 Y HA 0.498 5.047 4.550 -0.000 0.000 0.339 91 Y C 0.252 176.283 175.900 0.217 0.000 1.011 91 Y CA -1.450 56.868 58.100 0.364 0.000 1.093 91 Y CB 1.201 39.880 38.460 0.366 0.000 1.201 91 Y HN 0.705 nan 8.280 nan 0.000 0.455 92 c N 1.389 120.026 118.600 0.062 0.000 2.370 92 c HA 1.011 5.580 4.570 -0.001 0.000 0.354 92 c C 0.029 173.999 174.090 -0.202 0.000 1.218 92 c CA -0.383 55.644 56.329 -0.504 0.000 2.154 92 c CB -0.113 41.801 42.510 -0.993 0.000 2.391 92 c HN 1.043 nan 8.230 nan 0.000 0.540 93 A N 3.589 126.280 122.820 -0.215 0.000 2.593 93 A HA 1.051 5.370 4.320 -0.001 0.000 0.290 93 A C -0.737 176.896 177.584 0.082 0.000 1.126 93 A CA -1.009 50.960 52.037 -0.113 0.000 0.695 93 A CB 1.446 20.186 19.000 -0.433 0.000 1.290 93 A HN 1.197 nan 8.150 nan 0.000 0.414 94 R N 0.157 120.746 120.500 0.149 0.000 2.781 94 R HA 0.618 4.958 4.340 -0.001 0.000 0.269 94 R C -1.204 175.262 176.300 0.277 0.000 1.025 94 R CA -0.860 55.325 56.100 0.140 0.000 0.914 94 R CB 0.562 30.789 30.300 -0.121 0.000 1.236 94 R HN 0.500 nan 8.270 nan 0.000 0.465 95 D N -0.075 120.499 120.400 0.291 0.000 2.370 95 D HA 0.116 4.756 4.640 -0.001 0.000 0.235 95 D C 0.431 176.794 176.300 0.104 0.000 1.228 95 D CA 1.088 55.185 54.000 0.161 0.000 0.884 95 D CB 0.835 41.717 40.800 0.136 0.000 1.201 95 D HN 0.597 nan 8.370 nan 0.000 0.456 96 G N 0.715 109.526 108.800 0.017 0.000 2.489 96 G HA2 0.358 4.318 3.960 -0.001 0.000 0.271 96 G HA3 0.358 4.318 3.960 -0.001 0.000 0.271 96 G C -2.298 172.665 174.900 0.104 0.000 1.427 96 G CA -0.538 44.529 45.100 -0.056 0.000 1.057 96 G HN 0.399 nan 8.290 nan 0.000 0.532 97 P HA 0.193 nan 4.420 nan 0.000 0.279 97 P C 1.189 178.547 177.300 0.096 0.000 1.282 97 P CA 0.216 63.398 63.100 0.137 0.000 0.788 97 P CB 0.402 32.168 31.700 0.110 0.000 1.139 98 T N -2.943 111.670 114.554 0.100 0.000 2.833 98 T HA -0.187 4.163 4.350 -0.001 0.000 0.269 98 T C 1.036 175.756 174.700 0.034 0.000 1.054 98 T CA 1.567 63.711 62.100 0.073 0.000 1.135 98 T CB -1.080 67.830 68.868 0.070 0.000 0.869 98 T HN 0.488 nan 8.240 nan 0.000 0.466 99 D N 0.866 121.281 120.400 0.025 0.000 2.363 99 D HA -0.055 4.584 4.640 -0.001 0.000 0.220 99 D C 0.265 176.559 176.300 -0.010 0.000 0.994 99 D CA -0.459 53.543 54.000 0.004 0.000 0.890 99 D CB -1.172 39.629 40.800 0.001 0.000 0.906 99 D HN 0.475 nan 8.370 nan 0.000 0.530 100 F N 1.517 121.403 119.950 -0.105 0.000 2.408 100 F HA 0.129 4.655 4.527 -0.000 0.000 0.361 100 F C 2.001 177.800 175.800 -0.000 0.000 1.108 100 F CA 0.120 58.022 58.000 -0.163 0.000 0.982 100 F CB 0.317 39.069 39.000 -0.414 0.000 0.980 100 F HN 0.004 nan 8.300 nan 0.000 0.557 101 G N 2.707 111.548 108.800 0.068 0.000 2.662 101 G HA2 0.001 3.961 3.960 -0.001 0.000 0.212 101 G HA3 0.001 3.961 3.960 -0.001 0.000 0.212 101 G C -0.415 174.279 174.900 -0.343 0.000 1.141 101 G CA 0.230 45.248 45.100 -0.135 0.000 0.797 101 G HN 0.486 nan 8.290 nan 0.000 0.531 102 Y N -1.669 118.687 120.300 0.093 0.000 2.470 102 Y HA 0.575 5.124 4.550 -0.001 0.000 0.341 102 Y C -1.309 174.672 175.900 0.135 0.000 1.021 102 Y CA -1.496 56.676 58.100 0.121 0.000 1.025 102 Y CB 1.602 40.023 38.460 -0.065 0.000 1.266 102 Y HN 0.019 nan 8.280 nan 0.000 0.448 103 W N 1.033 122.406 121.300 0.121 0.000 2.761 103 W HA 0.724 5.384 4.660 -0.001 0.000 0.340 103 W C 0.418 177.001 176.519 0.105 0.000 1.072 103 W CA -1.241 56.140 57.345 0.059 0.000 1.215 103 W CB 1.383 30.779 29.460 -0.107 0.000 1.420 103 W HN 0.691 nan 8.180 nan 0.000 0.519 104 G N 1.026 110.050 108.800 0.374 0.000 2.516 104 G HA2 0.227 4.186 3.960 -0.001 0.000 0.276 104 G HA3 0.227 4.186 3.960 -0.001 0.000 0.276 104 G C 0.602 175.733 174.900 0.386 0.000 1.390 104 G CA -0.234 45.048 45.100 0.304 0.000 1.050 104 G HN 0.484 nan 8.290 nan 0.000 0.519 105 Q N -0.482 119.490 119.800 0.288 0.000 2.424 105 Q HA 0.287 4.626 4.340 -0.001 0.000 0.204 105 Q C 0.820 177.005 176.000 0.307 0.000 0.933 105 Q CA 0.992 56.961 55.803 0.278 0.000 0.929 105 Q CB -0.196 28.636 28.738 0.157 0.000 1.037 105 Q HN 1.820 nan 8.270 nan 0.000 0.511 106 G N 0.133 109.088 108.800 0.258 0.000 2.690 106 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.686 106 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.686 106 G C -1.164 173.740 174.900 0.006 0.000 1.277 106 G CA -0.206 44.876 45.100 -0.030 0.000 0.799 106 G HN 0.361 nan 8.290 nan 0.000 0.613 107 T N 0.544 115.094 114.554 -0.008 0.000 2.952 107 T HA 0.587 4.936 4.350 -0.001 0.000 0.305 107 T C -0.342 174.372 174.700 0.024 0.000 1.064 107 T CA -0.529 61.585 62.100 0.023 0.000 1.008 107 T CB 1.153 70.055 68.868 0.057 0.000 1.078 107 T HN 1.000 nan 8.240 nan 0.000 0.459 108 L N 5.539 126.760 121.223 -0.002 0.000 2.276 108 L HA 0.711 5.051 4.340 -0.001 0.000 0.286 108 L C -0.913 175.965 176.870 0.014 0.000 1.061 108 L CA -0.578 54.268 54.840 0.010 0.000 0.807 108 L CB 1.133 43.173 42.059 -0.030 0.000 1.177 108 L HN 0.436 nan 8.230 nan 0.000 0.429 109 V N 3.878 123.841 119.914 0.082 0.000 2.409 109 V HA 0.382 4.501 4.120 -0.001 0.000 0.291 109 V C -0.056 176.075 176.094 0.063 0.000 1.020 109 V CA -0.430 61.889 62.300 0.033 0.000 0.848 109 V CB 1.954 33.760 31.823 -0.028 0.000 0.990 109 V HN 0.796 nan 8.190 nan 0.000 0.430 110 T N 4.499 119.065 114.554 0.020 0.000 2.797 110 T HA 0.556 4.906 4.350 -0.001 0.000 0.279 110 T C -0.378 174.365 174.700 0.072 0.000 0.991 110 T CA -0.433 61.694 62.100 0.046 0.000 0.979 110 T CB 1.690 70.546 68.868 -0.020 0.000 0.943 110 T HN 0.297 nan 8.240 nan 0.000 0.444 111 V N 3.209 123.186 119.914 0.105 0.000 2.326 111 V HA 0.747 4.867 4.120 -0.001 0.000 0.281 111 V C -0.043 176.131 176.094 0.132 0.000 1.015 111 V CA -0.353 62.008 62.300 0.101 0.000 0.823 111 V CB 0.907 32.784 31.823 0.089 0.000 1.009 111 V HN 0.967 nan 8.190 nan 0.000 0.436 112 S N 2.918 118.708 115.700 0.150 0.000 2.567 112 S HA 0.461 4.930 4.470 -0.001 0.000 0.270 112 S C 0.159 174.829 174.600 0.117 0.000 1.152 112 S CA -0.420 57.878 58.200 0.164 0.000 0.835 112 S CB 2.220 65.609 63.200 0.314 0.000 1.115 112 S HN 0.649 nan 8.310 nan 0.000 0.459 113 E N 1.406 121.636 120.200 0.051 0.000 2.371 113 E HA 0.407 4.756 4.350 -0.001 0.000 0.194 113 E C 0.720 177.303 176.600 -0.028 0.000 1.012 113 E CA 0.705 57.113 56.400 0.013 0.000 0.860 113 E CB 0.221 29.915 29.700 -0.011 0.000 0.811 113 E HN 0.726 nan 8.360 nan 0.000 0.502 114 A N 1.019 123.775 122.820 -0.106 0.000 2.445 114 A HA 0.084 4.403 4.320 -0.001 0.000 0.242 114 A C 0.283 177.795 177.584 -0.119 0.000 1.075 114 A CA -0.134 51.721 52.037 -0.303 0.000 0.777 114 A CB 0.311 18.786 19.000 -0.874 0.000 1.013 114 A HN 0.005 nan 8.150 nan 0.000 0.493 115 K N 0.845 121.189 120.400 -0.094 0.000 2.326 115 K HA 0.158 4.478 4.320 -0.001 0.000 0.275 115 K C 0.641 177.364 176.600 0.206 0.000 1.018 115 K CA 0.237 56.554 56.287 0.051 0.000 0.962 115 K CB 0.608 33.119 32.500 0.019 0.000 0.953 115 K HN 0.873 nan 8.250 nan 0.000 0.475 116 T N 1.041 115.743 114.554 0.245 0.000 2.930 116 T HA 0.135 4.484 4.350 -0.001 0.000 0.306 116 T C -0.416 174.438 174.700 0.257 0.000 1.045 116 T CA 0.081 62.372 62.100 0.318 0.000 1.134 116 T CB 0.434 69.441 68.868 0.231 0.000 0.961 116 T HN 0.485 nan 8.240 nan 0.000 0.545 117 T N 6.958 121.704 114.554 0.321 0.000 3.032 117 T HA 0.518 4.867 4.350 -0.001 0.000 0.312 117 T C -2.853 171.989 174.700 0.235 0.000 1.078 117 T CA -0.916 61.321 62.100 0.228 0.000 1.028 117 T CB 2.076 71.054 68.868 0.184 0.000 1.091 117 T HN 0.579 nan 8.240 nan 0.000 0.457 118 P HA 0.357 nan 4.420 nan 0.000 0.276 118 P C -2.730 174.577 177.300 0.012 0.000 1.244 118 P CA -1.707 61.468 63.100 0.124 0.000 0.801 118 P CB -0.230 31.533 31.700 0.104 0.000 1.006 119 P HA 0.115 nan 4.420 nan 0.000 0.274 119 P C -0.494 176.746 177.300 -0.100 0.000 1.246 119 P CA -0.032 63.018 63.100 -0.083 0.000 0.795 119 P CB 0.401 31.941 31.700 -0.266 0.000 1.006 120 S N 0.021 115.631 115.700 -0.150 0.000 2.449 120 S HA 0.390 4.860 4.470 -0.001 0.000 0.310 120 S C -0.195 174.036 174.600 -0.614 0.000 1.096 120 S CA -0.637 57.344 58.200 -0.364 0.000 1.095 120 S CB 0.842 63.810 63.200 -0.388 0.000 1.007 120 S HN 0.160 nan 8.310 nan 0.000 0.474 121 V N 4.508 124.087 119.914 -0.558 0.000 2.398 121 V HA 0.443 4.563 4.120 -0.001 0.000 0.286 121 V C -1.374 174.483 176.094 -0.395 0.000 1.026 121 V CA -0.569 61.490 62.300 -0.401 0.000 0.868 121 V CB 0.468 32.162 31.823 -0.216 0.000 0.982 121 V HN 0.784 nan 8.190 nan 0.000 0.443 122 Y N 5.994 126.308 120.300 0.022 0.000 2.361 122 Y HA 0.517 5.066 4.550 -0.001 0.000 0.337 122 Y C -2.268 173.662 175.900 0.050 0.000 0.965 122 Y CA -3.367 54.753 58.100 0.034 0.000 1.091 122 Y CB 2.008 40.492 38.460 0.040 0.000 1.182 122 Y HN 0.435 nan 8.280 nan 0.000 0.450 123 P HA 0.158 nan 4.420 nan 0.000 0.276 123 P C -0.939 176.463 177.300 0.170 0.000 1.230 123 P CA -0.225 62.979 63.100 0.173 0.000 0.776 123 P CB 1.439 33.221 31.700 0.137 0.000 0.888 124 L N 3.169 124.502 121.223 0.182 0.000 2.295 124 L HA 0.579 4.919 4.340 -0.001 0.000 0.281 124 L C 0.361 177.303 176.870 0.120 0.000 1.018 124 L CA -0.724 54.201 54.840 0.142 0.000 0.841 124 L CB 0.489 42.641 42.059 0.155 0.000 1.218 124 L HN 0.439 nan 8.230 nan 0.000 0.424 125 A N 5.852 128.723 122.820 0.086 0.000 2.337 125 A HA 0.965 5.285 4.320 -0.001 0.000 0.331 125 A C -2.428 175.184 177.584 0.045 0.000 1.137 125 A CA -1.351 50.725 52.037 0.065 0.000 0.807 125 A CB 0.624 19.660 19.000 0.060 0.000 1.250 125 A HN 0.504 nan 8.150 nan 0.000 0.468 126 P HA 0.200 nan 4.420 nan 0.000 0.266 126 P C 0.578 177.890 177.300 0.020 0.000 1.195 126 P CA 0.404 63.518 63.100 0.024 0.000 0.768 126 P CB 0.621 32.331 31.700 0.018 0.000 0.838 127 G N 1.778 110.588 108.800 0.016 0.000 2.546 127 G HA2 0.233 4.193 3.960 -0.001 0.000 0.239 127 G HA3 0.233 4.193 3.960 -0.001 0.000 0.239 127 G C 1.007 175.912 174.900 0.010 0.000 1.476 127 G CA 0.360 45.467 45.100 0.012 0.000 1.064 127 G HN 0.598 nan 8.290 nan 0.000 0.561 128 S N -0.063 115.641 115.700 0.007 0.000 1.886 128 S HA -0.323 4.147 4.470 -0.001 0.000 0.525 128 S C 1.929 176.532 174.600 0.006 0.000 0.924 128 S CA 3.037 61.240 58.200 0.006 0.000 3.284 128 S CB -1.385 61.818 63.200 0.004 0.000 2.294 128 S HN 1.729 nan 8.310 nan 0.000 0.557 129 A N 2.674 125.497 122.820 0.005 0.000 3.909 129 A HA 0.743 5.062 4.320 -0.001 0.000 0.180 129 A C 1.304 178.892 177.584 0.006 0.000 1.812 129 A CA 0.850 52.890 52.037 0.005 0.000 1.557 129 A CB -1.274 17.729 19.000 0.004 0.000 1.216 129 A HN 2.409 nan 8.150 nan 0.000 0.386 134 T N 0.093 114.647 114.554 0.001 0.000 4.252 134 T HA 0.313 4.663 4.350 -0.001 0.000 0.395 134 T C -1.594 173.105 174.700 -0.001 0.000 1.131 134 T CA -0.240 61.860 62.100 -0.001 0.000 1.087 134 T CB 0.149 69.016 68.868 -0.002 0.000 1.218 134 T HN 0.401 nan 8.240 nan 0.000 0.470 135 N N 3.156 121.855 118.700 -0.001 0.000 2.375 135 N HA 0.249 4.989 4.740 -0.001 0.000 0.220 135 N C 1.081 176.589 175.510 -0.003 0.000 1.170 135 N CA 0.202 53.252 53.050 -0.001 0.000 0.833 135 N CB 0.309 38.797 38.487 0.000 0.000 1.069 135 N HN 0.600 nan 8.380 nan 0.000 0.479 136 S N -0.370 115.328 115.700 -0.004 0.000 2.156 136 S HA -0.180 4.290 4.470 -0.001 0.000 0.234 136 S C 0.013 174.608 174.600 -0.009 0.000 1.141 136 S CA 1.118 59.315 58.200 -0.006 0.000 1.592 136 S CB -0.509 62.688 63.200 -0.006 0.000 2.054 136 S HN 0.351 nan 8.310 nan 0.000 0.586 137 M N 2.206 121.801 119.600 -0.010 0.000 2.364 137 M HA 0.589 5.069 4.480 -0.001 0.000 0.334 137 M C -0.090 176.200 176.300 -0.015 0.000 1.107 137 M CA -0.518 54.773 55.300 -0.016 0.000 0.988 137 M CB 1.485 34.076 32.600 -0.016 0.000 1.673 137 M HN 0.213 nan 8.290 nan 0.000 0.441 138 V N 0.066 119.966 119.914 -0.023 0.000 2.667 138 V HA 0.746 4.865 4.120 -0.001 0.000 0.308 138 V C -0.015 176.056 176.094 -0.039 0.000 1.048 138 V CA -0.545 61.741 62.300 -0.022 0.000 0.928 138 V CB 1.557 33.368 31.823 -0.019 0.000 1.004 138 V HN 0.850 nan 8.190 nan 0.000 0.444 139 T N 6.044 120.581 114.554 -0.028 0.000 2.770 139 T HA 0.676 5.026 4.350 -0.001 0.000 0.283 139 T C -0.509 174.168 174.700 -0.037 0.000 0.988 139 T CA -0.334 61.741 62.100 -0.040 0.000 0.957 139 T CB 0.858 69.725 68.868 -0.003 0.000 0.930 139 T HN 0.451 nan 8.240 nan 0.000 0.443 140 L N 2.170 123.337 121.223 -0.094 0.000 2.331 140 L HA 0.957 5.296 4.340 -0.001 0.000 0.268 140 L C 0.793 177.660 176.870 -0.004 0.000 1.015 140 L CA -0.673 54.142 54.840 -0.041 0.000 0.807 140 L CB 1.098 43.130 42.059 -0.045 0.000 1.293 140 L HN 0.799 nan 8.230 nan 0.000 0.451 141 G N -1.154 107.757 108.800 0.185 0.000 2.684 141 G HA2 0.539 4.498 3.960 -0.001 0.000 0.290 141 G HA3 0.539 4.498 3.960 -0.001 0.000 0.290 141 G C -2.074 173.121 174.900 0.493 0.000 1.425 141 G CA -0.318 44.992 45.100 0.350 0.000 0.822 141 G HN 0.609 nan 8.290 nan 0.000 0.482 142 c N 0.386 119.260 118.600 0.458 0.000 2.431 142 c HA 0.722 5.292 4.570 -0.001 0.000 0.321 142 c C -0.861 173.350 174.090 0.201 0.000 1.202 142 c CA -0.677 55.802 56.329 0.250 0.000 1.398 142 c CB 0.456 42.993 42.510 0.045 0.000 2.047 142 c HN 0.775 nan 8.230 nan 0.000 0.465 143 L N 6.630 127.956 121.223 0.172 0.000 2.280 143 L HA 0.710 5.050 4.340 -0.001 0.000 0.287 143 L C -0.696 176.225 176.870 0.084 0.000 1.023 143 L CA 0.107 55.050 54.840 0.172 0.000 0.819 143 L CB 1.471 43.676 42.059 0.244 0.000 1.212 143 L HN 0.478 nan 8.230 nan 0.000 0.420 144 V N 5.939 125.902 119.914 0.081 0.000 2.294 144 V HA 0.458 4.577 4.120 -0.001 0.000 0.272 144 V C -0.014 176.169 176.094 0.148 0.000 1.027 144 V CA -0.605 61.711 62.300 0.027 0.000 0.823 144 V CB 0.884 32.705 31.823 -0.003 0.000 1.030 144 V HN 0.723 nan 8.190 nan 0.000 0.457 145 K N 2.891 123.338 120.400 0.079 0.000 2.324 145 K HA 0.632 4.952 4.320 -0.001 0.000 0.253 145 K C 0.713 177.393 176.600 0.133 0.000 0.932 145 K CA 0.130 56.498 56.287 0.135 0.000 0.799 145 K CB 1.760 34.354 32.500 0.158 0.000 1.154 145 K HN 0.839 nan 8.250 nan 0.000 0.425 146 G N 2.913 111.782 108.800 0.115 0.000 2.149 146 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.235 146 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.235 146 G C -0.655 174.312 174.900 0.113 0.000 1.018 146 G CA 0.824 45.968 45.100 0.074 0.000 0.728 146 G HN 0.659 nan 8.290 nan 0.000 0.508 147 Y N -1.816 118.505 120.300 0.035 0.000 2.534 147 Y HA 0.882 5.431 4.550 -0.001 0.000 0.329 147 Y C -0.414 175.639 175.900 0.255 0.000 1.154 147 Y CA -2.806 55.291 58.100 -0.004 0.000 1.192 147 Y CB 1.462 39.727 38.460 -0.324 0.000 1.275 147 Y HN 0.453 nan 8.280 nan 0.000 0.491 148 F N 3.025 123.124 119.950 0.248 0.000 2.690 148 F HA 0.547 5.073 4.527 -0.001 0.000 0.311 148 F C -2.984 173.050 175.800 0.389 0.000 1.111 148 F CA -1.967 56.219 58.000 0.310 0.000 1.003 148 F CB 2.193 41.291 39.000 0.163 0.000 1.283 148 F HN 0.477 nan 8.300 nan 0.000 0.442 149 P HA 0.241 nan 4.420 nan 0.000 0.306 149 P C -1.152 176.101 177.300 -0.079 0.000 1.309 149 P CA -0.231 62.406 63.100 -0.773 0.000 0.759 149 P CB 1.079 32.333 31.700 -0.743 0.000 1.314 150 E N 0.402 120.404 120.200 -0.330 0.000 2.392 150 E HA 0.281 4.631 4.350 -0.001 0.000 0.259 150 E C -1.967 174.573 176.600 -0.100 0.000 1.108 150 E CA -1.478 54.791 56.400 -0.218 0.000 0.916 150 E CB -0.194 29.202 29.700 -0.507 0.000 0.989 150 E HN 0.293 nan 8.360 nan 0.000 0.432 151 P HA 0.285 nan 4.420 nan 0.000 0.287 151 P C -1.257 176.038 177.300 -0.007 0.000 1.292 151 P CA -0.679 62.399 63.100 -0.036 0.000 0.879 151 P CB 1.294 32.963 31.700 -0.051 0.000 1.214 152 V N -3.390 116.468 119.914 -0.094 0.000 3.113 152 V HA 0.835 4.955 4.120 -0.001 0.000 0.316 152 V C -0.474 175.557 176.094 -0.106 0.000 1.125 152 V CA -0.585 61.617 62.300 -0.164 0.000 1.026 152 V CB 1.461 33.041 31.823 -0.406 0.000 1.080 152 V HN 0.518 nan 8.190 nan 0.000 0.444 153 T N 1.249 115.737 114.554 -0.109 0.000 2.863 153 T HA 0.798 5.148 4.350 -0.001 0.000 0.285 153 T C -0.528 174.102 174.700 -0.116 0.000 1.009 153 T CA -0.318 61.730 62.100 -0.087 0.000 0.989 153 T CB 1.658 70.481 68.868 -0.075 0.000 1.004 153 T HN 0.790 nan 8.240 nan 0.000 0.455 163 S N -0.145 115.571 115.700 0.026 0.000 3.486 163 S HA -0.167 4.302 4.470 -0.001 0.000 0.371 163 S C 1.392 176.005 174.600 0.023 0.000 1.001 163 S CA 1.609 59.814 58.200 0.007 0.000 1.164 163 S CB -1.458 61.744 63.200 0.003 0.000 0.911 163 S HN 1.171 nan 8.310 nan 0.000 0.472 164 G N -0.629 108.199 108.800 0.047 0.000 2.179 164 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.260 164 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.260 164 G C 0.834 175.766 174.900 0.054 0.000 0.977 164 G CA 0.610 45.742 45.100 0.054 0.000 0.641 164 G HN 0.971 nan 8.290 nan 0.000 0.533 165 S N -0.526 115.207 115.700 0.055 0.000 2.447 165 S HA 0.169 4.639 4.470 -0.001 0.000 0.233 165 S C 1.002 175.630 174.600 0.047 0.000 1.006 165 S CA 0.605 58.831 58.200 0.044 0.000 0.957 165 S CB 0.123 63.347 63.200 0.040 0.000 0.773 165 S HN 0.485 nan 8.310 nan 0.000 0.507 166 L N 2.124 123.395 121.223 0.080 0.000 2.295 166 L HA 0.294 4.634 4.340 -0.001 0.000 0.281 166 L C 0.601 177.513 176.870 0.071 0.000 1.018 166 L CA -0.335 54.542 54.840 0.062 0.000 0.841 166 L CB 1.387 43.495 42.059 0.082 0.000 1.218 166 L HN 0.198 nan 8.230 nan 0.000 0.424 167 S N -0.668 115.043 115.700 0.018 0.000 2.619 167 S HA 0.064 4.534 4.470 -0.001 0.000 0.238 167 S C 0.759 175.326 174.600 -0.055 0.000 1.068 167 S CA -0.295 57.908 58.200 0.005 0.000 0.926 167 S CB 0.558 63.762 63.200 0.006 0.000 0.864 167 S HN 0.421 nan 8.310 nan 0.000 0.493 168 S N 1.448 117.110 115.700 -0.063 0.000 2.505 168 S HA 0.564 5.034 4.470 -0.001 0.000 0.276 168 S C 0.706 175.224 174.600 -0.136 0.000 1.274 168 S CA 0.631 58.778 58.200 -0.089 0.000 1.053 168 S CB -0.277 62.886 63.200 -0.062 0.000 0.919 168 S HN 1.474 nan 8.310 nan 0.000 0.490 172 H N 3.009 122.007 119.070 -0.120 0.000 2.860 172 H HA 0.554 5.110 4.556 -0.001 0.000 0.312 172 H C -0.629 174.499 175.328 -0.334 0.000 0.995 172 H CA -0.188 55.675 56.048 -0.309 0.000 1.311 172 H CB 1.964 31.445 29.762 -0.468 0.000 1.478 172 H HN 0.838 nan 8.280 nan 0.000 0.508 173 T N 5.083 119.555 114.554 -0.136 0.000 2.733 173 T HA 0.270 4.620 4.350 -0.001 0.000 0.294 173 T C 0.330 174.949 174.700 -0.134 0.000 0.956 173 T CA -0.432 61.658 62.100 -0.016 0.000 0.987 173 T CB -0.056 68.855 68.868 0.072 0.000 0.920 173 T HN 0.171 nan 8.240 nan 0.000 0.470 174 F N 4.822 124.856 119.950 0.140 0.000 2.389 174 F HA 0.365 4.891 4.527 -0.001 0.000 0.337 174 F C -1.450 174.411 175.800 0.103 0.000 1.112 174 F CA -2.508 55.559 58.000 0.111 0.000 1.192 174 F CB 0.164 39.225 39.000 0.101 0.000 1.185 174 F HN 0.333 nan 8.300 nan 0.000 0.552 175 P HA 0.110 nan 4.420 nan 0.000 0.268 175 P C -0.729 176.697 177.300 0.210 0.000 1.204 175 P CA -0.305 62.907 63.100 0.186 0.000 0.768 175 P CB 0.478 32.267 31.700 0.149 0.000 0.842 176 A N 3.391 126.328 122.820 0.196 0.000 2.531 176 A HA 0.238 4.558 4.320 -0.001 0.000 0.236 176 A C 0.124 177.863 177.584 0.258 0.000 1.062 176 A CA -0.009 52.175 52.037 0.244 0.000 0.760 176 A CB -0.137 18.993 19.000 0.217 0.000 0.995 176 A HN 0.406 nan 8.150 nan 0.000 0.501 177 V N 3.697 123.744 119.914 0.223 0.000 2.459 177 V HA 0.310 4.429 4.120 -0.001 0.000 0.295 177 V C -0.092 176.026 176.094 0.040 0.000 1.029 177 V CA -0.618 61.767 62.300 0.142 0.000 0.874 177 V CB 1.357 33.222 31.823 0.069 0.000 0.985 177 V HN 0.842 nan 8.190 nan 0.000 0.438 178 L N 4.714 125.882 121.223 -0.092 0.000 2.367 178 L HA 0.359 4.698 4.340 -0.001 0.000 0.275 178 L C 0.564 177.301 176.870 -0.221 0.000 1.129 178 L CA 1.164 55.753 54.840 -0.418 0.000 0.839 178 L CB 0.877 42.651 42.059 -0.474 0.000 1.133 178 L HN 0.773 nan 8.230 nan 0.000 0.453 179 Q N 1.632 121.294 119.800 -0.230 0.000 2.061 179 Q HA 0.362 4.701 4.340 -0.001 0.000 0.159 179 Q C -0.130 175.787 176.000 -0.139 0.000 0.530 179 Q CA -0.081 55.640 55.803 -0.137 0.000 0.728 179 Q CB 1.036 29.716 28.738 -0.097 0.000 1.004 179 Q HN 0.764 nan 8.270 nan 0.000 0.426 184 L N 0.780 121.848 121.223 -0.257 0.000 2.408 184 L HA 0.465 4.805 4.340 -0.001 0.000 0.268 184 L C -0.771 175.908 176.870 -0.318 0.000 0.986 184 L CA -0.921 53.816 54.840 -0.171 0.000 0.820 184 L CB 1.826 43.825 42.059 -0.100 0.000 1.303 184 L HN -0.187 nan 8.230 nan 0.000 0.411 185 Y N 0.695 120.798 120.300 -0.328 0.000 2.301 185 Y HA 0.496 5.046 4.550 -0.001 0.000 0.325 185 Y C 0.544 176.169 175.900 -0.460 0.000 1.203 185 Y CA -0.003 57.778 58.100 -0.532 0.000 1.255 185 Y CB 1.784 39.612 38.460 -1.054 0.000 1.232 185 Y HN 0.419 nan 8.280 nan 0.000 0.501 186 T N 4.207 118.758 114.554 -0.004 0.000 2.909 186 T HA 0.670 5.020 4.350 -0.001 0.000 0.299 186 T C -1.584 173.241 174.700 0.210 0.000 1.073 186 T CA -0.767 61.405 62.100 0.119 0.000 0.999 186 T CB 1.579 70.494 68.868 0.078 0.000 1.098 186 T HN 0.582 nan 8.240 nan 0.000 0.477 187 L N 1.742 123.117 121.223 0.254 0.000 2.506 187 L HA 0.831 5.171 4.340 -0.001 0.000 0.257 187 L C -1.139 175.864 176.870 0.222 0.000 0.964 187 L CA -0.406 54.588 54.840 0.256 0.000 0.836 187 L CB 2.015 44.255 42.059 0.301 0.000 1.384 187 L HN 0.857 nan 8.230 nan 0.000 0.410 188 S N 1.634 117.493 115.700 0.265 0.000 2.627 188 S HA 0.871 5.341 4.470 -0.001 0.000 0.283 188 S C -0.934 173.945 174.600 0.465 0.000 1.127 188 S CA -0.605 57.768 58.200 0.287 0.000 0.863 188 S CB 1.834 65.147 63.200 0.188 0.000 1.121 188 S HN 0.814 nan 8.310 nan 0.000 0.479 189 S N 0.497 116.474 115.700 0.460 0.000 2.546 189 S HA 0.739 5.209 4.470 -0.001 0.000 0.272 189 S C -0.934 174.007 174.600 0.568 0.000 1.140 189 S CA -0.300 58.217 58.200 0.528 0.000 0.920 189 S CB 1.342 64.838 63.200 0.494 0.000 1.083 189 S HN 1.548 nan 8.310 nan 0.000 0.476 190 S N 2.730 118.680 115.700 0.417 0.000 2.568 190 S HA 0.882 5.351 4.470 -0.001 0.000 0.302 190 S C -0.972 173.513 174.600 -0.191 0.000 1.082 190 S CA -0.664 57.645 58.200 0.182 0.000 1.009 190 S CB 1.619 64.972 63.200 0.254 0.000 1.069 190 S HN 1.138 nan 8.310 nan 0.000 0.500 191 V N 1.572 121.198 119.914 -0.480 0.000 2.841 191 V HA 0.724 4.844 4.120 -0.001 0.000 0.310 191 V C -1.071 174.811 176.094 -0.354 0.000 1.090 191 V CA -0.174 61.740 62.300 -0.644 0.000 0.930 191 V CB 2.401 33.410 31.823 -1.357 0.000 1.014 191 V HN 1.136 nan 8.190 nan 0.000 0.425 192 T N 5.797 120.202 114.554 -0.249 0.000 2.786 192 T HA 0.660 5.010 4.350 -0.001 0.000 0.283 192 T C -0.543 174.076 174.700 -0.135 0.000 0.992 192 T CA -0.303 61.711 62.100 -0.144 0.000 0.954 192 T CB 1.240 70.062 68.868 -0.076 0.000 0.934 192 T HN 0.970 nan 8.240 nan 0.000 0.440 193 V N 2.039 121.889 119.914 -0.108 0.000 3.046 193 V HA 0.826 4.946 4.120 -0.001 0.000 0.316 193 V C -2.940 173.124 176.094 -0.050 0.000 1.104 193 V CA -3.338 58.914 62.300 -0.080 0.000 1.006 193 V CB 1.467 33.243 31.823 -0.078 0.000 1.058 193 V HN 0.466 nan 8.190 nan 0.000 0.440 194 P HA 0.279 nan 4.420 nan 0.000 0.272 194 P C 0.687 177.975 177.300 -0.020 0.000 1.230 194 P CA -0.011 63.075 63.100 -0.025 0.000 0.788 194 P CB 0.663 32.351 31.700 -0.019 0.000 0.949 195 S N -0.641 115.051 115.700 -0.014 0.000 2.500 195 S HA -0.046 4.423 4.470 -0.001 0.000 0.239 195 S C 0.852 175.449 174.600 -0.006 0.000 0.989 195 S CA 0.768 58.963 58.200 -0.009 0.000 0.951 195 S CB -0.555 62.641 63.200 -0.006 0.000 0.759 195 S HN 0.477 nan 8.310 nan 0.000 0.523 199 R N 0.861 121.360 120.500 -0.001 0.000 2.670 199 R HA 0.561 4.901 4.340 -0.001 0.000 0.289 199 R C -2.590 173.714 176.300 0.007 0.000 0.965 199 R CA -1.571 54.532 56.100 0.005 0.000 0.899 199 R CB 2.160 32.461 30.300 0.001 0.000 1.173 199 R HN 0.103 nan 8.270 nan 0.000 0.456 203 E N 1.417 121.626 120.200 0.015 0.000 2.397 203 E HA 0.509 4.858 4.350 -0.001 0.000 0.254 203 E C -0.640 175.976 176.600 0.027 0.000 1.231 203 E CA 0.090 56.501 56.400 0.019 0.000 0.954 203 E CB 0.432 30.142 29.700 0.016 0.000 1.024 203 E HN 0.297 nan 8.360 nan 0.000 0.481 204 T N 0.355 114.929 114.554 0.034 0.000 2.902 204 T HA 0.423 4.772 4.350 -0.001 0.000 0.283 204 T C -1.145 173.597 174.700 0.069 0.000 1.009 204 T CA -0.578 61.551 62.100 0.048 0.000 1.051 204 T CB 0.852 69.746 68.868 0.044 0.000 0.999 204 T HN 0.088 nan 8.240 nan 0.000 0.474 205 V N 4.111 124.083 119.914 0.096 0.000 2.482 205 V HA 0.516 4.636 4.120 -0.001 0.000 0.295 205 V C 0.045 176.276 176.094 0.228 0.000 1.026 205 V CA -0.560 61.836 62.300 0.160 0.000 0.856 205 V CB 1.932 33.833 31.823 0.131 0.000 1.001 205 V HN 1.001 nan 8.190 nan 0.000 0.424 209 N N 3.382 121.836 118.700 -0.409 0.000 2.469 209 N HA 0.581 5.320 4.740 -0.001 0.000 0.253 209 N C -0.609 174.756 175.510 -0.241 0.000 0.970 209 N CA -0.481 52.423 53.050 -0.244 0.000 0.940 209 N CB 1.991 40.379 38.487 -0.166 0.000 1.128 209 N HN 0.655 nan 8.380 nan 0.000 0.503 210 V N 0.711 120.507 119.914 -0.196 0.000 2.735 210 V HA 0.944 5.064 4.120 -0.001 0.000 0.310 210 V C -1.105 174.910 176.094 -0.132 0.000 1.061 210 V CA -0.660 61.533 62.300 -0.178 0.000 0.913 210 V CB 1.375 33.074 31.823 -0.206 0.000 1.005 210 V HN 0.697 nan 8.190 nan 0.000 0.428 211 A N 4.556 127.305 122.820 -0.119 0.000 2.374 211 A HA 0.735 5.054 4.320 -0.001 0.000 0.305 211 A C -0.975 176.576 177.584 -0.055 0.000 1.053 211 A CA -0.502 51.487 52.037 -0.081 0.000 0.726 211 A CB 1.207 20.161 19.000 -0.077 0.000 1.229 211 A HN 1.287 nan 8.150 nan 0.000 0.431 212 H N 4.426 123.401 119.070 -0.158 0.000 2.716 212 H HA 0.295 4.850 4.556 -0.001 0.000 0.260 212 H C -2.476 172.791 175.328 -0.102 0.000 1.280 212 H CA -1.699 54.248 56.048 -0.169 0.000 1.506 212 H CB 1.767 31.401 29.762 -0.214 0.000 1.514 212 H HN 0.369 nan 8.280 nan 0.000 0.502 213 P HA -0.079 nan 4.420 nan 0.000 0.217 213 P C 1.485 178.607 177.300 -0.297 0.000 1.150 213 P CA 1.563 64.525 63.100 -0.231 0.000 0.832 213 P CB 0.216 31.819 31.700 -0.162 0.000 0.787 214 A N 0.164 122.697 122.820 -0.479 0.000 1.986 214 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 214 A C 2.056 179.496 177.584 -0.240 0.000 1.171 214 A CA 2.363 54.186 52.037 -0.357 0.000 0.640 214 A CB -1.375 17.411 19.000 -0.356 0.000 0.811 214 A HN 0.372 nan 8.150 nan 0.000 0.451 215 S N -2.755 112.777 115.700 -0.281 0.000 2.593 215 S HA 0.343 4.812 4.470 -0.001 0.000 0.236 215 S C 0.527 175.119 174.600 -0.013 0.000 0.991 215 S CA 0.709 58.903 58.200 -0.009 0.000 0.963 215 S CB -0.138 63.190 63.200 0.213 0.000 0.865 215 S HN 0.760 nan 8.310 nan 0.000 0.488 216 S N 0.875 116.530 115.700 -0.075 0.000 3.521 216 S HA -0.143 4.327 4.470 -0.001 0.000 0.328 216 S C 0.238 174.825 174.600 -0.021 0.000 1.165 216 S CA 1.106 59.277 58.200 -0.048 0.000 0.941 216 S CB -2.367 60.814 63.200 -0.031 0.000 0.951 216 S HN 0.788 nan 8.310 nan 0.000 0.539 217 T N 1.806 116.361 114.554 0.002 0.000 2.856 217 T HA 0.528 4.877 4.350 -0.001 0.000 0.292 217 T C 0.019 174.706 174.700 -0.021 0.000 0.980 217 T CA -0.295 61.810 62.100 0.008 0.000 1.091 217 T CB 1.376 70.271 68.868 0.046 0.000 0.936 217 T HN 0.402 nan 8.240 nan 0.000 0.503 218 K N 2.433 122.813 120.400 -0.034 0.000 2.601 218 K HA 0.599 4.919 4.320 -0.001 0.000 0.249 218 K C -1.888 174.680 176.600 -0.054 0.000 0.966 218 K CA -0.583 55.675 56.287 -0.049 0.000 0.827 218 K CB 1.131 33.604 32.500 -0.044 0.000 1.178 218 K HN 0.395 nan 8.250 nan 0.000 0.437 219 V N 2.606 122.476 119.914 -0.073 0.000 2.888 219 V HA 0.506 4.626 4.120 -0.001 0.000 0.309 219 V C -1.291 174.749 176.094 -0.089 0.000 1.114 219 V CA -0.942 61.313 62.300 -0.075 0.000 0.940 219 V CB 2.257 34.028 31.823 -0.085 0.000 1.021 219 V HN 0.815 nan 8.190 nan 0.000 0.426 220 D N 2.958 123.316 120.400 -0.070 0.000 2.391 220 D HA 0.457 5.097 4.640 -0.001 0.000 0.245 220 D C -0.753 175.514 176.300 -0.054 0.000 1.069 220 D CA -0.610 53.345 54.000 -0.075 0.000 0.831 220 D CB 2.360 43.129 40.800 -0.051 0.000 1.204 220 D HN 0.243 nan 8.370 nan 0.000 0.503 221 K N 1.698 122.059 120.400 -0.066 0.000 2.307 221 K HA 0.267 4.587 4.320 -0.001 0.000 0.263 221 K C 0.014 176.621 176.600 0.012 0.000 0.973 221 K CA -0.594 55.682 56.287 -0.018 0.000 0.846 221 K CB 2.586 35.080 32.500 -0.011 0.000 1.100 221 K HN 0.287 nan 8.250 nan 0.000 0.438 222 K N 4.140 124.563 120.400 0.039 0.000 2.174 222 K HA 0.246 4.566 4.320 -0.001 0.000 0.275 222 K C 0.168 176.824 176.600 0.093 0.000 1.015 222 K CA -0.544 55.783 56.287 0.066 0.000 0.933 222 K CB 0.635 33.166 32.500 0.051 0.000 1.025 222 K HN 0.337 nan 8.250 nan 0.000 0.463 227 P HA 0.382 nan 4.420 nan 0.000 0.270 227 P C -0.004 177.313 177.300 0.029 0.000 1.227 227 P CA -0.160 62.958 63.100 0.031 0.000 0.788 227 P CB 0.399 32.113 31.700 0.024 0.000 0.926 233 C N 0.000 119.304 119.300 0.007 0.000 2.653 233 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 233 C CA 0.000 59.021 59.018 0.004 0.000 1.963 233 C CB 0.000 27.742 27.740 0.004 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568