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 1xzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRXXXXXXXX XXXXXXXXXX VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.142 176.300 -0.263 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 Q N 2.864 122.301 119.800 -0.605 0.000 2.244 2 Q HA 0.107 4.448 4.340 0.000 0.000 0.276 2 Q C 0.232 175.963 176.000 -0.449 0.000 1.122 2 Q CA 0.510 55.664 55.803 -1.081 0.000 0.920 2 Q CB 1.073 29.441 28.738 -0.617 0.000 1.186 2 Q HN 0.813 nan 8.270 nan 0.000 0.393 3 K N 3.188 123.371 120.400 -0.362 0.000 2.029 3 K HA 0.144 4.465 4.320 0.000 0.000 0.205 3 K C -0.379 176.148 176.600 -0.121 0.000 1.042 3 K CA 1.188 57.376 56.287 -0.166 0.000 0.949 3 K CB 0.311 32.751 32.500 -0.101 0.000 0.740 3 K HN 0.655 nan 8.250 nan 0.000 0.442 4 A N -0.027 122.729 122.820 -0.106 0.000 2.606 4 A HA 0.479 4.799 4.320 0.000 0.000 0.293 4 A C -1.557 176.007 177.584 -0.033 0.000 1.082 4 A CA -0.773 51.228 52.037 -0.059 0.000 0.685 4 A CB 1.883 20.862 19.000 -0.035 0.000 1.284 4 A HN -0.048 nan 8.150 nan 0.000 0.408 5 V N 2.699 122.601 119.914 -0.019 0.000 2.368 5 V HA 0.293 4.413 4.120 0.000 0.000 0.266 5 V C 1.332 177.428 176.094 0.003 0.000 1.045 5 V CA 0.418 62.718 62.300 -0.000 0.000 0.899 5 V CB 0.791 32.614 31.823 -0.001 0.000 1.006 5 V HN 1.185 nan 8.190 nan 0.000 0.470 6 V N 2.110 122.030 119.914 0.011 0.000 2.992 6 V HA 0.366 4.486 4.120 0.000 0.000 0.250 6 V C 0.587 176.688 176.094 0.011 0.000 1.090 6 V CA 0.710 63.016 62.300 0.009 0.000 1.101 6 V CB -0.144 31.686 31.823 0.011 0.000 0.743 6 V HN 0.659 nan 8.190 nan 0.000 0.468 7 M N 2.522 122.130 119.600 0.013 0.000 2.271 7 M HA 0.474 4.954 4.480 0.000 0.000 0.285 7 M C -1.607 174.701 176.300 0.012 0.000 1.059 7 M CA -0.571 54.737 55.300 0.013 0.000 0.940 7 M CB 2.522 35.131 32.600 0.016 0.000 1.636 7 M HN 0.422 nan 8.290 nan 0.000 0.460 8 D N 1.612 122.018 120.400 0.009 0.000 2.440 8 D HA 0.154 4.794 4.640 0.000 0.000 0.258 8 D C 0.539 176.844 176.300 0.007 0.000 1.092 8 D CA -0.453 53.551 54.000 0.007 0.000 1.016 8 D CB 0.902 41.705 40.800 0.005 0.000 1.141 8 D HN 0.792 nan 8.370 nan 0.000 0.552 9 E N -0.623 119.579 120.200 0.004 0.000 2.097 9 E HA -0.278 4.072 4.350 0.000 0.000 0.196 9 E C 1.570 178.173 176.600 0.004 0.000 1.000 9 E CA 1.415 57.817 56.400 0.002 0.000 0.804 9 E CB 0.138 29.837 29.700 -0.002 0.000 0.740 9 E HN 0.347 nan 8.360 nan 0.000 0.454 10 Q N -0.094 119.709 119.800 0.005 0.000 2.119 10 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 10 Q C 2.143 178.149 176.000 0.010 0.000 0.972 10 Q CA 1.300 57.107 55.803 0.007 0.000 0.847 10 Q CB -0.411 28.330 28.738 0.006 0.000 0.903 10 Q HN 0.392 nan 8.270 nan 0.000 0.433 11 A N 1.040 123.866 122.820 0.011 0.000 1.898 11 A HA -0.117 4.204 4.320 0.000 0.000 0.216 11 A C 2.208 179.802 177.584 0.017 0.000 1.181 11 A CA 0.970 53.015 52.037 0.014 0.000 0.620 11 A CB -0.632 18.375 19.000 0.013 0.000 0.819 11 A HN 0.283 nan 8.150 nan 0.000 0.442 12 I N -1.005 119.574 120.570 0.015 0.000 2.226 12 I HA -0.242 3.928 4.170 0.000 0.000 0.245 12 I C 2.736 178.864 176.117 0.018 0.000 1.100 12 I CA 1.619 62.929 61.300 0.017 0.000 1.374 12 I CB -0.272 37.736 38.000 0.014 0.000 1.057 12 I HN 0.386 nan 8.210 nan 0.000 0.413 13 R N 1.130 121.639 120.500 0.015 0.000 2.075 13 R HA -0.128 4.212 4.340 0.000 0.000 0.232 13 R C 2.409 178.723 176.300 0.024 0.000 1.126 13 R CA 1.288 57.398 56.100 0.016 0.000 0.963 13 R CB -0.075 30.232 30.300 0.012 0.000 0.858 13 R HN 0.277 nan 8.270 nan 0.000 0.435 14 R N -0.182 120.333 120.500 0.024 0.000 2.115 14 R HA -0.026 4.314 4.340 0.000 0.000 0.230 14 R C 2.256 178.578 176.300 0.037 0.000 1.111 14 R CA 1.093 57.211 56.100 0.030 0.000 0.976 14 R CB -0.179 30.134 30.300 0.022 0.000 0.870 14 R HN 0.253 nan 8.270 nan 0.000 0.445 15 A N 1.323 124.163 122.820 0.034 0.000 1.873 15 A HA -0.089 4.231 4.320 0.000 0.000 0.215 15 A C 2.175 179.785 177.584 0.043 0.000 1.186 15 A CA 0.957 53.018 52.037 0.040 0.000 0.616 15 A CB -0.445 18.577 19.000 0.037 0.000 0.823 15 A HN 0.141 nan 8.150 nan 0.000 0.442 16 L N -0.793 120.449 121.223 0.032 0.000 2.056 16 L HA -0.149 4.191 4.340 0.000 0.000 0.207 16 L C 2.775 179.657 176.870 0.019 0.000 1.078 16 L CA 1.745 56.597 54.840 0.020 0.000 0.749 16 L CB -0.928 41.139 42.059 0.013 0.000 0.901 16 L HN 0.329 nan 8.230 nan 0.000 0.433 17 T N -0.833 113.744 114.554 0.039 0.000 2.759 17 T HA -0.230 4.121 4.350 0.000 0.000 0.269 17 T C 2.027 176.816 174.700 0.149 0.000 1.042 17 T CA 1.287 63.430 62.100 0.072 0.000 1.140 17 T CB -0.194 68.728 68.868 0.090 0.000 0.864 17 T HN 0.269 nan 8.240 nan 0.000 0.455 18 R N 0.565 121.138 120.500 0.122 0.000 2.073 18 R HA 0.042 4.383 4.340 0.000 0.000 0.229 18 R C 2.421 178.796 176.300 0.125 0.000 1.120 18 R CA 1.100 57.284 56.100 0.140 0.000 0.967 18 R CB -0.406 29.948 30.300 0.088 0.000 0.862 18 R HN 0.378 nan 8.270 nan 0.000 0.436 19 I N 1.173 121.785 120.570 0.070 0.000 2.208 19 I HA -0.281 3.890 4.170 0.000 0.000 0.245 19 I C 2.610 178.671 176.117 -0.093 0.000 1.097 19 I CA 1.329 62.642 61.300 0.022 0.000 1.363 19 I CB -0.422 37.574 38.000 -0.007 0.000 1.051 19 I HN 0.294 nan 8.210 nan 0.000 0.413 20 A N 0.233 122.998 122.820 -0.091 0.000 1.883 20 A HA -0.269 4.051 4.320 0.000 0.000 0.217 20 A C 2.221 179.702 177.584 -0.172 0.000 1.186 20 A CA 1.721 53.652 52.037 -0.177 0.000 0.624 20 A CB -1.011 17.870 19.000 -0.199 0.000 0.822 20 A HN 0.434 nan 8.150 nan 0.000 0.444 21 H N -0.579 118.469 119.070 -0.036 0.000 2.421 21 H HA -0.069 4.487 4.556 0.000 0.000 0.298 21 H C 2.050 177.389 175.328 0.017 0.000 1.087 21 H CA 1.613 57.656 56.048 -0.008 0.000 1.330 21 H CB -0.064 29.702 29.762 0.007 0.000 1.388 21 H HN 0.680 nan 8.280 nan 0.000 0.526 22 E N 0.315 120.607 120.200 0.153 0.000 2.106 22 E HA -0.099 4.251 4.350 0.000 0.000 0.192 22 E C 2.338 179.072 176.600 0.223 0.000 0.984 22 E CA 0.459 56.993 56.400 0.224 0.000 0.806 22 E CB 0.084 30.006 29.700 0.369 0.000 0.750 22 E HN 0.396 nan 8.360 nan 0.000 0.458 23 I N 0.978 121.485 120.570 -0.106 0.000 2.179 23 I HA -0.287 3.883 4.170 0.000 0.000 0.242 23 I C 2.317 178.415 176.117 -0.032 0.000 1.088 23 I CA 1.054 62.196 61.300 -0.262 0.000 1.357 23 I CB -0.191 37.498 38.000 -0.519 0.000 1.051 23 I HN 0.112 nan 8.210 nan 0.000 0.409 24 I N 0.420 120.967 120.570 -0.039 0.000 2.179 24 I HA -0.311 3.859 4.170 0.000 0.000 0.242 24 I C 2.616 178.760 176.117 0.045 0.000 1.088 24 I CA 1.500 62.795 61.300 -0.008 0.000 1.357 24 I CB -0.487 37.499 38.000 -0.024 0.000 1.051 24 I HN 0.313 nan 8.210 nan 0.000 0.409 25 E N 1.588 121.837 120.200 0.081 0.000 2.023 25 E HA -0.257 4.093 4.350 0.000 0.000 0.196 25 E C 2.367 179.024 176.600 0.094 0.000 1.003 25 E CA 1.463 57.918 56.400 0.091 0.000 0.809 25 E CB -0.021 29.744 29.700 0.109 0.000 0.755 25 E HN 0.374 nan 8.360 nan 0.000 0.449 26 R N -0.047 120.539 120.500 0.143 0.000 2.193 26 R HA -0.036 4.305 4.340 0.000 0.000 0.229 26 R C 1.263 177.626 176.300 0.104 0.000 1.110 26 R CA 1.009 57.188 56.100 0.132 0.000 0.988 26 R CB -0.125 30.292 30.300 0.195 0.000 0.871 26 R HN 0.244 nan 8.270 nan 0.000 0.458 27 N N 0.717 119.475 118.700 0.097 0.000 2.203 27 N HA 0.041 4.781 4.740 0.000 0.000 0.207 27 N C -0.645 174.888 175.510 0.039 0.000 1.130 27 N CA 0.037 53.125 53.050 0.064 0.000 0.861 27 N CB 0.692 39.213 38.487 0.058 0.000 1.005 27 N HN 0.047 nan 8.380 nan 0.000 0.507 28 K N 1.086 121.510 120.400 0.041 0.000 3.451 28 K HA -0.182 4.138 4.320 0.000 0.000 0.273 28 K C 0.438 177.048 176.600 0.017 0.000 0.944 28 K CA 0.578 56.882 56.287 0.028 0.000 0.734 28 K CB -1.619 30.896 32.500 0.023 0.000 1.437 28 K HN 0.520 nan 8.250 nan 0.000 0.454 29 G N 0.202 109.009 108.800 0.012 0.000 2.603 29 G HA2 -0.029 3.931 3.960 0.000 0.000 0.686 29 G HA3 -0.029 3.931 3.960 0.000 0.000 0.686 29 G C -0.052 174.840 174.900 -0.014 0.000 1.286 29 G CA -0.472 44.626 45.100 -0.004 0.000 0.871 29 G HN 0.507 nan 8.290 nan 0.000 0.568 30 I N -2.301 118.251 120.570 -0.030 0.000 3.891 30 I HA 0.362 4.532 4.170 0.000 0.000 0.331 30 I C 0.104 176.196 176.117 -0.041 0.000 1.406 30 I CA -1.266 60.009 61.300 -0.042 0.000 1.139 30 I CB 0.249 38.211 38.000 -0.065 0.000 1.056 30 I HN 0.225 nan 8.210 nan 0.000 0.399 31 D N 2.554 122.936 120.400 -0.029 0.000 2.424 31 D HA 0.397 5.037 4.640 0.000 0.000 0.244 31 D C 1.536 177.821 176.300 -0.026 0.000 1.134 31 D CA 1.313 55.295 54.000 -0.029 0.000 0.881 31 D CB 1.086 41.874 40.800 -0.020 0.000 1.191 31 D HN 0.471 nan 8.370 nan 0.000 0.445 32 G N 1.461 110.241 108.800 -0.034 0.000 2.184 32 G HA2 -0.289 3.672 3.960 0.000 0.000 0.264 32 G HA3 -0.289 3.672 3.960 0.000 0.000 0.264 32 G C 0.387 175.269 174.900 -0.030 0.000 0.975 32 G CA 0.338 45.422 45.100 -0.026 0.000 0.642 32 G HN 0.617 nan 8.290 nan 0.000 0.536 33 C N -0.013 119.261 119.300 -0.044 0.000 2.370 33 C HA 0.797 5.258 4.460 0.000 0.000 0.354 33 C C 0.620 175.558 174.990 -0.087 0.000 1.218 33 C CA -0.667 58.324 59.018 -0.046 0.000 2.154 33 C CB 1.529 29.243 27.740 -0.042 0.000 2.391 33 C HN 0.409 nan 8.230 nan 0.000 0.540 34 V N 3.493 123.364 119.914 -0.072 0.000 2.760 34 V HA 0.437 4.557 4.120 0.000 0.000 0.309 34 V C -0.573 175.496 176.094 -0.043 0.000 1.077 34 V CA -0.412 61.816 62.300 -0.119 0.000 0.910 34 V CB 1.833 33.594 31.823 -0.104 0.000 1.008 34 V HN 0.680 nan 8.190 nan 0.000 0.424 35 L N 4.476 125.668 121.223 -0.052 0.000 2.264 35 L HA 0.599 4.939 4.340 0.000 0.000 0.289 35 L C -0.761 176.159 176.870 0.083 0.000 1.044 35 L CA -0.591 54.249 54.840 -0.000 0.000 0.807 35 L CB 1.695 43.735 42.059 -0.032 0.000 1.192 35 L HN 0.376 nan 8.230 nan 0.000 0.425 36 V N 3.137 123.102 119.914 0.086 0.000 2.349 36 V HA 0.427 4.547 4.120 0.000 0.000 0.284 36 V C 0.650 176.775 176.094 0.051 0.000 1.014 36 V CA -0.568 61.792 62.300 0.101 0.000 0.826 36 V CB 1.495 33.380 31.823 0.104 0.000 1.009 36 V HN 0.847 nan 8.190 nan 0.000 0.431 37 G N 4.853 113.672 108.800 0.032 0.000 2.444 37 G HA2 0.620 4.580 3.960 0.000 0.000 0.268 37 G HA3 0.620 4.580 3.960 0.000 0.000 0.268 37 G C -0.520 174.379 174.900 -0.003 0.000 1.203 37 G CA -0.445 44.660 45.100 0.007 0.000 0.835 37 G HN 0.636 nan 8.290 nan 0.000 0.543 38 I N 2.120 122.692 120.570 0.003 0.000 2.330 38 I HA 0.302 4.472 4.170 0.000 0.000 0.289 38 I C 0.194 176.308 176.117 -0.006 0.000 1.001 38 I CA -0.502 60.799 61.300 0.003 0.000 1.193 38 I CB 1.162 39.174 38.000 0.019 0.000 1.345 38 I HN 0.690 nan 8.210 nan 0.000 0.461 39 K N 2.542 122.931 120.400 -0.019 0.000 1.016 39 K HA -0.200 4.120 4.320 0.000 0.000 0.786 39 K C 0.995 177.564 176.600 -0.051 0.000 1.947 39 K CA 0.746 57.019 56.287 -0.023 0.000 1.330 39 K CB -0.798 31.702 32.500 0.001 0.000 2.468 39 K HN 0.717 nan 8.250 nan 0.000 0.366 40 T N 0.930 115.458 114.554 -0.043 0.000 2.570 40 T HA -0.247 4.103 4.350 0.000 0.000 0.266 40 T C 1.740 176.417 174.700 -0.039 0.000 1.071 40 T CA 2.088 64.144 62.100 -0.073 0.000 1.172 40 T CB -0.241 68.652 68.868 0.042 0.000 0.864 40 T HN 0.428 nan 8.240 nan 0.000 0.421 41 R N 0.627 121.184 120.500 0.094 0.000 2.092 41 R HA 0.016 4.356 4.340 0.000 0.000 0.231 41 R C 2.959 179.319 176.300 0.099 0.000 1.119 41 R CA 1.109 57.312 56.100 0.171 0.000 0.970 41 R CB -0.762 29.611 30.300 0.121 0.000 0.864 41 R HN 0.492 nan 8.270 nan 0.000 0.440 42 G N 1.392 110.215 108.800 0.038 0.000 2.440 42 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 42 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 42 G C 1.445 176.344 174.900 -0.001 0.000 1.154 42 G CA 0.647 45.761 45.100 0.024 0.000 0.767 42 G HN 0.168 nan 8.290 nan 0.000 0.552 43 I N -0.683 119.843 120.570 -0.073 0.000 2.252 43 I HA -0.155 4.016 4.170 0.000 0.000 0.245 43 I C 2.424 178.474 176.117 -0.113 0.000 1.102 43 I CA 0.876 62.094 61.300 -0.136 0.000 1.385 43 I CB -0.247 37.595 38.000 -0.264 0.000 1.064 43 I HN 0.096 nan 8.210 nan 0.000 0.414 44 Y N 0.720 121.026 120.300 0.010 0.000 2.224 44 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 44 Y C 2.367 178.268 175.900 0.002 0.000 1.146 44 Y CA 1.119 59.222 58.100 0.006 0.000 1.182 44 Y CB -0.634 37.828 38.460 0.004 0.000 0.983 44 Y HN 0.090 nan 8.280 nan 0.000 0.524 45 L N -1.186 120.123 121.223 0.145 0.000 2.027 45 L HA -0.197 4.143 4.340 0.000 0.000 0.206 45 L C 2.669 179.564 176.870 0.041 0.000 1.074 45 L CA 1.111 55.999 54.840 0.079 0.000 0.745 45 L CB -0.931 41.164 42.059 0.061 0.000 0.898 45 L HN 0.196 nan 8.230 nan 0.000 0.433 46 A N 0.223 123.060 122.820 0.028 0.000 1.908 46 A HA -0.229 4.091 4.320 0.000 0.000 0.218 46 A C 2.368 179.955 177.584 0.006 0.000 1.181 46 A CA 1.625 53.666 52.037 0.006 0.000 0.627 46 A CB -0.496 18.509 19.000 0.007 0.000 0.818 46 A HN 0.330 nan 8.150 nan 0.000 0.445 47 R N -0.847 119.669 120.500 0.027 0.000 2.081 47 R HA -0.070 4.270 4.340 0.000 0.000 0.235 47 R C 2.492 178.808 176.300 0.027 0.000 1.131 47 R CA 1.453 57.572 56.100 0.033 0.000 0.960 47 R CB -0.293 30.047 30.300 0.068 0.000 0.856 47 R HN 0.497 nan 8.270 nan 0.000 0.436 48 R N 0.575 121.099 120.500 0.040 0.000 2.081 48 R HA -0.105 4.236 4.340 0.000 0.000 0.235 48 R C 2.380 178.673 176.300 -0.011 0.000 1.131 48 R CA 1.252 57.364 56.100 0.020 0.000 0.960 48 R CB -0.451 29.865 30.300 0.027 0.000 0.856 48 R HN 0.219 nan 8.270 nan 0.000 0.436 49 L N 0.173 121.382 121.223 -0.023 0.000 2.017 49 L HA -0.188 4.152 4.340 0.000 0.000 0.208 49 L C 2.747 179.574 176.870 -0.071 0.000 1.073 49 L CA 1.400 56.204 54.840 -0.060 0.000 0.745 49 L CB -0.688 41.325 42.059 -0.077 0.000 0.894 49 L HN 0.256 nan 8.230 nan 0.000 0.432 50 A N -0.279 122.508 122.820 -0.055 0.000 1.908 50 A HA -0.279 4.042 4.320 0.000 0.000 0.218 50 A C 2.263 179.815 177.584 -0.053 0.000 1.181 50 A CA 1.992 53.993 52.037 -0.060 0.000 0.627 50 A CB -0.577 18.394 19.000 -0.047 0.000 0.818 50 A HN 0.508 nan 8.150 nan 0.000 0.445 51 E N -0.365 119.814 120.200 -0.035 0.000 2.051 51 E HA -0.222 4.128 4.350 0.000 0.000 0.192 51 E C 2.294 178.868 176.600 -0.044 0.000 0.991 51 E CA 1.159 57.541 56.400 -0.030 0.000 0.799 51 E CB -0.126 29.567 29.700 -0.013 0.000 0.748 51 E HN 0.593 nan 8.360 nan 0.000 0.449 52 R N 0.110 120.577 120.500 -0.055 0.000 2.081 52 R HA -0.099 4.241 4.340 0.000 0.000 0.235 52 R C 2.544 178.775 176.300 -0.116 0.000 1.131 52 R CA 1.479 57.533 56.100 -0.078 0.000 0.960 52 R CB -0.285 29.964 30.300 -0.084 0.000 0.856 52 R HN 0.317 nan 8.270 nan 0.000 0.436 53 I N 0.539 121.036 120.570 -0.121 0.000 2.179 53 I HA -0.290 3.880 4.170 0.000 0.000 0.242 53 I C 2.614 178.670 176.117 -0.101 0.000 1.088 53 I CA 1.430 62.648 61.300 -0.136 0.000 1.357 53 I CB -0.362 37.563 38.000 -0.126 0.000 1.051 53 I HN 0.300 nan 8.210 nan 0.000 0.409 54 E N 1.262 121.416 120.200 -0.077 0.000 2.077 54 E HA -0.309 4.042 4.350 0.000 0.000 0.193 54 E C 2.206 178.777 176.600 -0.049 0.000 0.989 54 E CA 1.543 57.908 56.400 -0.058 0.000 0.800 54 E CB -0.076 29.596 29.700 -0.047 0.000 0.746 54 E HN 0.642 nan 8.360 nan 0.000 0.452 55 Q N 0.113 119.885 119.800 -0.048 0.000 2.226 55 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 55 Q C 2.083 178.062 176.000 -0.035 0.000 0.975 55 Q CA 1.479 57.261 55.803 -0.034 0.000 0.866 55 Q CB -0.231 28.490 28.738 -0.028 0.000 0.915 55 Q HN 0.392 nan 8.270 nan 0.000 0.440 56 I N 0.598 121.131 120.570 -0.061 0.000 2.296 56 I HA -0.126 4.044 4.170 0.000 0.000 0.242 56 I C 1.975 178.071 176.117 -0.035 0.000 1.087 56 I CA 0.857 62.122 61.300 -0.058 0.000 1.393 56 I CB 0.015 37.922 38.000 -0.154 0.000 1.093 56 I HN 0.156 nan 8.210 nan 0.000 0.421 57 E N 0.458 120.630 120.200 -0.048 0.000 2.447 57 E HA 0.089 4.439 4.350 0.000 0.000 0.195 57 E C 1.515 178.099 176.600 -0.026 0.000 1.028 57 E CA 0.717 57.097 56.400 -0.032 0.000 0.876 57 E CB 0.438 30.114 29.700 -0.040 0.000 0.885 57 E HN 0.514 nan 8.360 nan 0.000 0.500 58 G N 1.384 110.167 108.800 -0.029 0.000 2.155 58 G HA2 -0.293 3.668 3.960 0.000 0.000 0.257 58 G HA3 -0.293 3.668 3.960 0.000 0.000 0.257 58 G C 0.348 175.232 174.900 -0.027 0.000 0.983 58 G CA 0.469 45.555 45.100 -0.023 0.000 0.676 58 G HN 0.508 nan 8.290 nan 0.000 0.528 59 A N -0.379 122.420 122.820 -0.035 0.000 2.331 59 A HA 0.863 5.183 4.320 0.000 0.000 0.320 59 A C 0.323 177.878 177.584 -0.049 0.000 1.138 59 A CA 0.698 52.711 52.037 -0.039 0.000 0.790 59 A CB 1.497 20.474 19.000 -0.039 0.000 1.206 59 A HN 1.474 nan 8.150 nan 0.000 0.470 60 S N 0.992 116.662 115.700 -0.049 0.000 2.592 60 S HA 0.527 4.998 4.470 0.000 0.000 0.271 60 S C -0.290 174.263 174.600 -0.079 0.000 1.326 60 S CA -0.195 57.971 58.200 -0.058 0.000 1.024 60 S CB 0.359 63.529 63.200 -0.050 0.000 0.921 60 S HN 0.874 nan 8.310 nan 0.000 0.527 61 V N 5.983 125.842 119.914 -0.092 0.000 2.588 61 V HA 0.435 4.556 4.120 0.000 0.000 0.304 61 V C -2.283 173.709 176.094 -0.170 0.000 1.042 61 V CA -1.759 60.465 62.300 -0.126 0.000 0.877 61 V CB 1.572 33.328 31.823 -0.112 0.000 0.996 61 V HN 0.766 nan 8.190 nan 0.000 0.425 62 P HA 0.261 nan 4.420 nan 0.000 0.271 62 P C -0.867 176.202 177.300 -0.386 0.000 1.220 62 P CA 0.109 62.917 63.100 -0.486 0.000 0.768 62 P CB 0.775 31.944 31.700 -0.884 0.000 0.848 63 V N 3.470 123.311 119.914 -0.121 0.000 2.487 63 V HA 0.688 4.808 4.120 0.000 0.000 0.298 63 V C 0.695 177.083 176.094 0.490 0.000 1.028 63 V CA -0.332 62.034 62.300 0.111 0.000 0.860 63 V CB 1.858 33.720 31.823 0.064 0.000 0.991 63 V HN 0.724 nan 8.190 nan 0.000 0.427 64 G N 3.219 112.346 108.800 0.545 0.000 2.537 64 G HA2 0.782 4.743 3.960 0.000 0.000 0.323 64 G HA3 0.782 4.743 3.960 0.000 0.000 0.323 64 G C -1.093 173.845 174.900 0.062 0.000 1.207 64 G CA -0.516 44.750 45.100 0.276 0.000 0.976 64 G HN 0.637 nan 8.290 nan 0.000 0.487 65 E N -0.677 119.491 120.200 -0.053 0.000 2.248 65 E HA 0.489 4.839 4.350 0.000 0.000 0.267 65 E C -1.648 174.912 176.600 -0.066 0.000 0.877 65 E CA -0.729 55.638 56.400 -0.056 0.000 0.759 65 E CB 2.833 32.489 29.700 -0.073 0.000 1.182 65 E HN 0.156 nan 8.360 nan 0.000 0.418 66 L N 2.516 123.712 121.223 -0.045 0.000 2.406 66 L HA 0.270 4.610 4.340 0.000 0.000 0.272 66 L C -1.181 175.671 176.870 -0.030 0.000 0.980 66 L CA -0.432 54.385 54.840 -0.037 0.000 0.831 66 L CB 1.734 43.781 42.059 -0.019 0.000 1.253 66 L HN 0.477 nan 8.230 nan 0.000 0.406 67 D N 5.805 126.188 120.400 -0.029 0.000 2.479 67 D HA 0.218 4.858 4.640 0.000 0.000 0.218 67 D C -0.884 175.411 176.300 -0.009 0.000 1.131 67 D CA -0.202 53.786 54.000 -0.020 0.000 0.916 67 D CB 0.452 41.239 40.800 -0.022 0.000 1.022 67 D HN 0.234 nan 8.370 nan 0.000 0.515 68 I N 3.666 124.235 120.570 -0.002 0.000 2.354 68 I HA 0.173 4.344 4.170 0.000 0.000 0.286 68 I C 0.356 176.481 176.117 0.015 0.000 1.007 68 I CA -0.426 60.878 61.300 0.007 0.000 1.167 68 I CB 1.143 39.149 38.000 0.009 0.000 1.320 68 I HN 0.235 nan 8.210 nan 0.000 0.458 69 T N 5.419 119.985 114.554 0.020 0.000 2.848 69 T HA 0.783 5.133 4.350 0.000 0.000 0.285 69 T C -0.491 174.235 174.700 0.044 0.000 0.995 69 T CA -0.708 61.409 62.100 0.029 0.000 0.970 69 T CB 1.907 70.793 68.868 0.030 0.000 0.976 69 T HN 0.271 nan 8.240 nan 0.000 0.441 70 L N 2.080 123.332 121.223 0.048 0.000 2.313 70 L HA 0.563 4.903 4.340 0.000 0.000 0.268 70 L C -0.443 176.492 176.870 0.110 0.000 1.010 70 L CA -1.603 53.280 54.840 0.072 0.000 0.814 70 L CB 1.337 43.424 42.059 0.047 0.000 1.304 70 L HN 0.672 nan 8.230 nan 0.000 0.441 71 Y N 2.422 122.719 120.300 -0.004 0.000 2.359 71 Y HA 0.229 4.779 4.550 0.000 0.000 0.330 71 Y C 0.446 176.345 175.900 -0.003 0.000 1.143 71 Y CA -0.110 57.988 58.100 -0.003 0.000 1.318 71 Y CB 0.270 38.727 38.460 -0.005 0.000 1.234 71 Y HN 0.451 nan 8.280 nan 0.000 0.522 92 P HA 0.171 nan 4.420 nan 0.000 0.230 92 P C 0.460 177.322 177.300 -0.731 0.000 1.291 92 P CA 0.778 63.594 63.100 -0.473 0.000 0.702 92 P CB -0.170 31.423 31.700 -0.178 0.000 0.903 93 F N -3.495 116.450 119.950 -0.008 0.000 1.389 93 F HA -0.232 4.295 4.527 0.000 0.000 0.067 93 F C -2.269 173.528 175.800 -0.005 0.000 0.137 93 F CA -1.006 56.990 58.000 -0.007 0.000 0.287 93 F CB -3.110 35.885 39.000 -0.008 0.000 0.714 93 F HN 0.137 nan 8.300 nan 0.000 0.665 94 P HA 0.300 nan 4.420 nan 0.000 0.269 94 P C 0.517 177.977 177.300 0.267 0.000 1.205 94 P CA 0.653 63.911 63.100 0.262 0.000 0.780 94 P CB 0.743 32.507 31.700 0.107 0.000 0.858 95 V N -1.224 118.771 119.914 0.136 0.000 3.887 95 V HA -0.024 4.096 4.120 0.000 0.000 0.171 95 V C 0.290 176.421 176.094 0.061 0.000 1.450 95 V CA 0.465 62.826 62.300 0.101 0.000 1.106 95 V CB -0.433 31.438 31.823 0.080 0.000 1.124 95 V HN 0.449 nan 8.190 nan 0.000 0.576 96 T N 2.407 116.991 114.554 0.049 0.000 2.871 96 T HA 0.162 4.512 4.350 0.000 0.000 0.296 96 T C 0.590 175.308 174.700 0.029 0.000 0.998 96 T CA 1.080 63.200 62.100 0.034 0.000 1.162 96 T CB 0.162 69.046 68.868 0.028 0.000 0.947 96 T HN 0.594 nan 8.240 nan 0.000 0.536 97 E N 0.337 120.552 120.200 0.024 0.000 2.971 97 E HA -0.209 4.141 4.350 0.000 0.000 0.278 97 E C 0.058 176.669 176.600 0.018 0.000 1.009 97 E CA 0.561 56.972 56.400 0.019 0.000 0.862 97 E CB -0.278 29.431 29.700 0.015 0.000 1.436 97 E HN 0.382 nan 8.360 nan 0.000 0.434 98 R N 0.412 120.927 120.500 0.024 0.000 2.828 98 R HA 0.415 4.756 4.340 0.000 0.000 0.264 98 R C -0.051 176.265 176.300 0.025 0.000 1.022 98 R CA -1.164 54.948 56.100 0.020 0.000 1.021 98 R CB 0.232 30.545 30.300 0.022 0.000 1.163 98 R HN -0.011 nan 8.270 nan 0.000 0.494 99 N N 0.364 119.077 118.700 0.021 0.000 2.462 99 N HA 0.119 4.859 4.740 0.000 0.000 0.242 99 N C -1.221 174.310 175.510 0.036 0.000 1.010 99 N CA -0.262 52.807 53.050 0.032 0.000 0.939 99 N CB 0.719 39.226 38.487 0.034 0.000 1.127 99 N HN 0.267 nan 8.380 nan 0.000 0.509 100 V N 5.608 125.552 119.914 0.050 0.000 2.389 100 V HA 0.269 4.389 4.120 0.000 0.000 0.264 100 V C 0.565 176.698 176.094 0.065 0.000 1.049 100 V CA -0.459 61.879 62.300 0.062 0.000 0.932 100 V CB 0.185 32.052 31.823 0.073 0.000 1.011 100 V HN 0.581 nan 8.190 nan 0.000 0.475 101 I N 6.628 127.231 120.570 0.055 0.000 2.287 101 I HA 0.278 4.449 4.170 0.000 0.000 0.290 101 I C 0.089 176.241 176.117 0.057 0.000 1.069 101 I CA -0.175 61.162 61.300 0.062 0.000 1.237 101 I CB 0.719 38.730 38.000 0.019 0.000 1.418 101 I HN 0.403 nan 8.210 nan 0.000 0.481 102 L N 6.837 128.103 121.223 0.072 0.000 2.456 102 L HA 0.285 4.625 4.340 0.000 0.000 0.272 102 L C -0.258 176.648 176.870 0.061 0.000 1.189 102 L CA -0.215 54.662 54.840 0.062 0.000 0.846 102 L CB 0.751 42.847 42.059 0.062 0.000 1.111 102 L HN 0.290 nan 8.230 nan 0.000 0.475 103 V N 1.853 121.795 119.914 0.046 0.000 2.577 103 V HA 0.491 4.611 4.120 0.000 0.000 0.303 103 V C -0.730 175.389 176.094 0.042 0.000 1.042 103 V CA -0.611 61.714 62.300 0.041 0.000 0.872 103 V CB 1.971 33.807 31.823 0.022 0.000 0.998 103 V HN 0.663 nan 8.190 nan 0.000 0.423 104 D N 1.558 121.989 120.400 0.051 0.000 2.596 104 D HA 0.337 4.978 4.640 0.000 0.000 0.234 104 D C 0.226 176.558 176.300 0.054 0.000 1.181 104 D CA -0.356 53.674 54.000 0.050 0.000 0.856 104 D CB 2.664 43.498 40.800 0.056 0.000 1.498 104 D HN 0.623 nan 8.370 nan 0.000 0.446 105 D N 0.075 120.506 120.400 0.051 0.000 2.162 105 D HA -0.029 4.611 4.640 0.000 0.000 0.203 105 D C 0.335 176.663 176.300 0.047 0.000 0.967 105 D CA 0.757 54.786 54.000 0.049 0.000 0.840 105 D CB 0.247 41.074 40.800 0.046 0.000 0.972 105 D HN 0.080 nan 8.370 nan 0.000 0.482 106 V N 0.957 120.902 119.914 0.053 0.000 2.686 106 V HA 0.308 4.429 4.120 0.000 0.000 0.306 106 V C -1.046 175.104 176.094 0.094 0.000 1.065 106 V CA -1.137 61.197 62.300 0.058 0.000 0.894 106 V CB 2.233 34.076 31.823 0.033 0.000 1.004 106 V HN 0.118 nan 8.190 nan 0.000 0.424 107 L N 5.113 126.398 121.223 0.104 0.000 2.272 107 L HA 0.601 4.941 4.340 0.000 0.000 0.289 107 L C -0.624 176.379 176.870 0.222 0.000 1.032 107 L CA 0.459 55.381 54.840 0.137 0.000 0.810 107 L CB 0.638 42.759 42.059 0.104 0.000 1.205 107 L HN 0.668 nan 8.230 nan 0.000 0.422 108 F N 1.712 121.688 119.950 0.044 0.000 2.021 108 F HA 0.095 4.622 4.527 0.000 0.000 0.211 108 F C 1.688 177.524 175.800 0.060 0.000 1.258 108 F CA 0.321 58.356 58.000 0.059 0.000 1.286 108 F CB 0.653 39.679 39.000 0.044 0.000 1.870 108 F HN 0.502 nan 8.300 nan 0.000 0.187 109 T N -1.302 113.112 114.554 -0.234 0.000 2.915 109 T HA 0.110 4.460 4.350 0.000 0.000 0.269 109 T C 1.512 176.162 174.700 -0.082 0.000 1.071 109 T CA 1.338 63.255 62.100 -0.306 0.000 1.132 109 T CB -0.438 68.157 68.868 -0.454 0.000 0.878 109 T HN 1.178 nan 8.240 nan 0.000 0.479 110 G N 1.304 110.097 108.800 -0.011 0.000 2.176 110 G HA2 -0.308 3.653 3.960 0.000 0.000 0.253 110 G HA3 -0.308 3.653 3.960 0.000 0.000 0.253 110 G C 1.032 175.931 174.900 -0.002 0.000 0.979 110 G CA 0.388 45.497 45.100 0.015 0.000 0.641 110 G HN 0.558 nan 8.290 nan 0.000 0.530 111 R N -0.096 120.387 120.500 -0.028 0.000 2.096 111 R HA 0.000 4.340 4.340 0.000 0.000 0.235 111 R C 2.715 179.015 176.300 0.000 0.000 1.127 111 R CA 1.898 57.986 56.100 -0.022 0.000 0.968 111 R CB -0.501 29.774 30.300 -0.042 0.000 0.861 111 R HN 0.428 nan 8.270 nan 0.000 0.440 112 T N 0.540 115.101 114.554 0.012 0.000 2.746 112 T HA -0.098 4.252 4.350 0.000 0.000 0.267 112 T C 1.958 176.672 174.700 0.024 0.000 1.039 112 T CA 1.235 63.349 62.100 0.023 0.000 1.142 112 T CB -0.157 68.732 68.868 0.036 0.000 0.866 112 T HN -0.007 nan 8.240 nan 0.000 0.444 113 V N 1.363 121.295 119.914 0.029 0.000 2.407 113 V HA -0.149 3.972 4.120 0.000 0.000 0.248 113 V C 2.650 178.758 176.094 0.023 0.000 1.055 113 V CA 1.573 63.892 62.300 0.031 0.000 1.049 113 V CB -0.580 31.266 31.823 0.038 0.000 0.662 113 V HN 0.360 nan 8.190 nan 0.000 0.455 114 R N -0.049 120.461 120.500 0.016 0.000 2.081 114 R HA -0.158 4.182 4.340 0.000 0.000 0.235 114 R C 2.277 178.583 176.300 0.011 0.000 1.131 114 R CA 1.643 57.750 56.100 0.011 0.000 0.960 114 R CB -0.346 29.957 30.300 0.005 0.000 0.856 114 R HN 0.508 nan 8.270 nan 0.000 0.436 115 A N 0.557 123.383 122.820 0.011 0.000 1.898 115 A HA -0.033 4.288 4.320 0.000 0.000 0.216 115 A C 2.308 179.899 177.584 0.010 0.000 1.181 115 A CA 1.408 53.451 52.037 0.010 0.000 0.620 115 A CB -0.616 18.391 19.000 0.011 0.000 0.819 115 A HN 0.491 nan 8.150 nan 0.000 0.442 116 A N -0.461 122.367 122.820 0.014 0.000 1.940 116 A HA -0.158 4.163 4.320 0.000 0.000 0.219 116 A C 2.230 179.823 177.584 0.016 0.000 1.176 116 A CA 1.844 53.890 52.037 0.015 0.000 0.631 116 A CB -0.552 18.460 19.000 0.021 0.000 0.814 116 A HN 0.539 nan 8.150 nan 0.000 0.446 117 M N -0.924 118.687 119.600 0.018 0.000 2.229 117 M HA -0.115 4.365 4.480 0.000 0.000 0.264 117 M C 1.453 177.761 176.300 0.013 0.000 1.063 117 M CA 1.241 56.551 55.300 0.018 0.000 1.114 117 M CB -0.467 32.144 32.600 0.019 0.000 1.387 117 M HN 0.362 nan 8.290 nan 0.000 0.420 118 D N 0.712 121.118 120.400 0.009 0.000 2.097 118 D HA -0.106 4.535 4.640 0.000 0.000 0.195 118 D C 1.985 178.287 176.300 0.003 0.000 0.989 118 D CA 1.666 55.669 54.000 0.006 0.000 0.827 118 D CB -0.027 40.775 40.800 0.004 0.000 0.966 118 D HN 0.300 nan 8.370 nan 0.000 0.456 119 A N 0.855 123.676 122.820 0.002 0.000 1.865 119 A HA -0.182 4.138 4.320 0.000 0.000 0.217 119 A C 2.607 180.189 177.584 -0.003 0.000 1.191 119 A CA 1.651 53.686 52.037 -0.004 0.000 0.623 119 A CB -0.957 18.039 19.000 -0.007 0.000 0.826 119 A HN 0.156 nan 8.150 nan 0.000 0.444 120 V N 0.143 120.060 119.914 0.005 0.000 2.324 120 V HA -0.326 3.794 4.120 0.000 0.000 0.250 120 V C 2.611 178.712 176.094 0.012 0.000 1.060 120 V CA 2.134 64.442 62.300 0.013 0.000 1.042 120 V CB -0.721 31.117 31.823 0.026 0.000 0.650 120 V HN 0.540 nan 8.190 nan 0.000 0.450 121 M N -0.665 118.942 119.600 0.011 0.000 2.374 121 M HA -0.091 4.389 4.480 0.000 0.000 0.264 121 M C 1.644 177.947 176.300 0.005 0.000 1.067 121 M CA 1.167 56.473 55.300 0.010 0.000 1.103 121 M CB -1.192 31.413 32.600 0.009 0.000 1.402 121 M HN 0.352 nan 8.290 nan 0.000 0.444 122 D N 0.190 120.590 120.400 0.000 0.000 2.317 122 D HA 0.065 4.705 4.640 0.000 0.000 0.211 122 D C 1.905 178.202 176.300 -0.006 0.000 0.966 122 D CA 0.676 54.674 54.000 -0.004 0.000 0.876 122 D CB 0.294 41.090 40.800 -0.008 0.000 0.927 122 D HN 0.365 nan 8.370 nan 0.000 0.519 123 L N -0.803 120.417 121.223 -0.005 0.000 2.585 123 L HA 0.337 4.677 4.340 0.000 0.000 0.226 123 L C 1.206 178.080 176.870 0.006 0.000 1.113 123 L CA -0.125 54.711 54.840 -0.007 0.000 0.876 123 L CB 0.472 42.521 42.059 -0.016 0.000 1.072 123 L HN -0.039 nan 8.230 nan 0.000 0.468 124 G N -0.136 108.670 108.800 0.010 0.000 2.356 124 G HA2 0.079 4.040 3.960 0.000 0.000 0.288 124 G HA3 0.079 4.040 3.960 0.000 0.000 0.288 124 G C -1.772 173.138 174.900 0.018 0.000 1.302 124 G CA -0.834 44.275 45.100 0.016 0.000 0.887 124 G HN -0.132 nan 8.290 nan 0.000 0.521 125 R N 1.571 122.083 120.500 0.019 0.000 2.312 125 R HA 0.484 4.824 4.340 0.000 0.000 0.310 125 R C -2.429 173.885 176.300 0.023 0.000 1.064 125 R CA -2.108 54.004 56.100 0.019 0.000 0.983 125 R CB 1.113 31.422 30.300 0.015 0.000 1.139 125 R HN 0.510 nan 8.270 nan 0.000 0.536 126 P HA 0.098 nan 4.420 nan 0.000 0.274 126 P C 0.157 177.472 177.300 0.026 0.000 1.237 126 P CA -0.084 63.035 63.100 0.031 0.000 0.793 126 P CB 0.957 32.680 31.700 0.038 0.000 0.977 127 A N 2.664 125.498 122.820 0.025 0.000 2.015 127 A HA -0.069 4.251 4.320 0.000 0.000 0.219 127 A C 1.126 178.724 177.584 0.023 0.000 1.163 127 A CA 1.216 53.266 52.037 0.021 0.000 0.646 127 A CB -0.519 18.492 19.000 0.019 0.000 0.806 127 A HN 0.775 nan 8.150 nan 0.000 0.448 128 R N -2.827 117.690 120.500 0.029 0.000 2.829 128 R HA 0.641 4.981 4.340 0.000 0.000 0.283 128 R C -2.014 174.310 176.300 0.041 0.000 1.013 128 R CA -0.840 55.279 56.100 0.032 0.000 0.848 128 R CB 0.328 30.647 30.300 0.032 0.000 1.291 128 R HN 0.037 nan 8.270 nan 0.000 0.496 129 I N 1.165 121.761 120.570 0.043 0.000 2.533 129 I HA 0.361 4.532 4.170 0.000 0.000 0.290 129 I C -0.511 175.644 176.117 0.064 0.000 1.056 129 I CA -0.844 60.488 61.300 0.053 0.000 1.057 129 I CB 2.372 40.398 38.000 0.044 0.000 1.240 129 I HN 0.551 nan 8.210 nan 0.000 0.423 130 Q N 4.299 124.156 119.800 0.095 0.000 2.418 130 Q HA 0.745 5.086 4.340 0.000 0.000 0.276 130 Q C -1.579 174.509 176.000 0.147 0.000 1.081 130 Q CA -1.067 54.818 55.803 0.137 0.000 0.864 130 Q CB 3.344 32.232 28.738 0.250 0.000 1.384 130 Q HN 0.400 nan 8.270 nan 0.000 0.467 131 L N 0.283 121.617 121.223 0.186 0.000 2.470 131 L HA 0.776 5.117 4.340 0.000 0.000 0.268 131 L C -1.983 175.047 176.870 0.267 0.000 0.964 131 L CA -0.226 54.715 54.840 0.169 0.000 0.839 131 L CB 1.908 44.027 42.059 0.101 0.000 1.276 131 L HN 0.676 nan 8.230 nan 0.000 0.403 132 A N 4.786 127.737 122.820 0.218 0.000 2.343 132 A HA 0.870 5.190 4.320 0.000 0.000 0.316 132 A C -1.131 176.528 177.584 0.125 0.000 1.104 132 A CA -0.093 52.077 52.037 0.220 0.000 0.768 132 A CB 1.602 20.656 19.000 0.090 0.000 1.213 132 A HN 1.485 nan 8.150 nan 0.000 0.456 133 V N 1.406 121.393 119.914 0.122 0.000 2.925 133 V HA 0.607 4.727 4.120 0.000 0.000 0.311 133 V C 0.495 176.635 176.094 0.076 0.000 1.104 133 V CA -0.585 61.766 62.300 0.086 0.000 0.954 133 V CB 1.448 33.321 31.823 0.082 0.000 1.022 133 V HN 0.974 nan 8.190 nan 0.000 0.427 134 L N 3.918 125.176 121.223 0.059 0.000 2.027 134 L HA 0.287 4.627 4.340 0.000 0.000 0.206 134 L C 0.805 177.703 176.870 0.047 0.000 1.074 134 L CA 2.749 57.619 54.840 0.050 0.000 0.745 134 L CB 0.276 42.359 42.059 0.041 0.000 0.898 134 L HN 0.976 nan 8.230 nan 0.000 0.433 135 V N -1.264 118.677 119.914 0.044 0.000 2.925 135 V HA 0.530 4.651 4.120 0.000 0.000 0.311 135 V C -1.717 174.404 176.094 0.045 0.000 1.104 135 V CA -0.847 61.475 62.300 0.037 0.000 0.954 135 V CB 1.909 33.745 31.823 0.022 0.000 1.022 135 V HN 0.216 nan 8.190 nan 0.000 0.427 136 D N 3.965 124.391 120.400 0.043 0.000 2.381 136 D HA 0.428 5.069 4.640 0.000 0.000 0.235 136 D C 0.643 176.969 176.300 0.043 0.000 1.068 136 D CA -0.516 53.517 54.000 0.054 0.000 0.832 136 D CB 1.743 42.573 40.800 0.050 0.000 1.101 136 D HN 0.801 nan 8.370 nan 0.000 0.515 137 R N 2.817 123.348 120.500 0.052 0.000 2.466 137 R HA 0.485 4.825 4.340 0.000 0.000 0.279 137 R C 1.072 177.446 176.300 0.123 0.000 0.976 137 R CA -0.134 55.988 56.100 0.036 0.000 1.081 137 R CB -0.025 30.226 30.300 -0.082 0.000 1.215 137 R HN 0.410 nan 8.270 nan 0.000 0.546 138 G N 1.541 110.404 108.800 0.105 0.000 2.697 138 G HA2 -0.318 3.643 3.960 0.000 0.000 0.240 138 G HA3 -0.318 3.643 3.960 0.000 0.000 0.240 138 G C -0.199 174.837 174.900 0.227 0.000 1.346 138 G CA -0.122 44.998 45.100 0.033 0.000 0.887 138 G HN 0.635 nan 8.290 nan 0.000 0.569 139 H N -1.457 117.715 119.070 0.171 0.000 2.880 139 H HA -0.169 4.387 4.556 0.001 0.000 0.304 139 H C 1.416 176.802 175.328 0.096 0.000 1.259 139 H CA 1.620 57.778 56.048 0.184 0.000 1.153 139 H CB -1.659 28.336 29.762 0.389 0.000 1.395 139 H HN 1.057 nan 8.280 nan 0.000 0.420 140 R N 0.711 121.281 120.500 0.117 0.000 2.694 140 R HA 0.301 4.641 4.340 0.000 0.000 0.268 140 R C 0.431 176.731 176.300 0.001 0.000 1.061 140 R CA 0.104 56.232 56.100 0.046 0.000 1.133 140 R CB 0.786 31.108 30.300 0.036 0.000 1.020 140 R HN 0.348 nan 8.270 nan 0.000 0.475 141 E N 1.805 121.980 120.200 -0.042 0.000 2.630 141 E HA 0.245 4.595 4.350 0.000 0.000 0.218 141 E C -0.486 176.096 176.600 -0.030 0.000 0.977 141 E CA -0.109 56.264 56.400 -0.045 0.000 1.038 141 E CB 0.587 30.235 29.700 -0.087 0.000 1.051 141 E HN 0.438 nan 8.360 nan 0.000 0.487 142 L N 1.200 122.411 121.223 -0.020 0.000 2.424 142 L HA 0.360 4.700 4.340 0.000 0.000 0.258 142 L C -2.322 174.546 176.870 -0.004 0.000 0.995 142 L CA -2.185 52.648 54.840 -0.012 0.000 0.821 142 L CB 2.530 44.581 42.059 -0.012 0.000 1.383 142 L HN -0.203 nan 8.230 nan 0.000 0.410 143 P HA 0.131 nan 4.420 nan 0.000 0.249 143 P C -0.467 176.834 177.300 0.001 0.000 1.686 143 P CA 0.487 63.587 63.100 -0.001 0.000 0.873 143 P CB -0.377 31.322 31.700 -0.002 0.000 1.828 144 I N 1.458 122.031 120.570 0.005 0.000 2.378 144 I HA 0.386 4.557 4.170 0.000 0.000 0.291 144 I C 0.602 176.727 176.117 0.014 0.000 0.992 144 I CA -0.783 60.523 61.300 0.010 0.000 1.154 144 I CB 1.712 39.721 38.000 0.015 0.000 1.315 144 I HN -0.156 nan 8.210 nan 0.000 0.448 145 R N 4.151 124.656 120.500 0.009 0.000 2.795 145 R HA 0.717 5.057 4.340 0.000 0.000 0.275 145 R C -0.838 175.466 176.300 0.006 0.000 0.981 145 R CA -1.009 55.095 56.100 0.007 0.000 0.917 145 R CB 2.118 32.413 30.300 -0.008 0.000 1.202 145 R HN 0.666 nan 8.270 nan 0.000 0.469 146 A N 1.123 123.951 122.820 0.013 0.000 2.354 146 A HA 0.227 4.547 4.320 0.000 0.000 0.269 146 A C 0.445 178.002 177.584 -0.045 0.000 1.109 146 A CA -0.330 51.719 52.037 0.021 0.000 0.800 146 A CB 0.306 19.341 19.000 0.059 0.000 1.045 146 A HN 0.683 nan 8.150 nan 0.000 0.489 147 D N 0.504 120.847 120.400 -0.094 0.000 2.213 147 D HA 0.052 4.692 4.640 0.000 0.000 0.205 147 D C -0.571 175.362 176.300 -0.612 0.000 0.961 147 D CA 1.558 55.321 54.000 -0.395 0.000 0.853 147 D CB 0.080 40.557 40.800 -0.538 0.000 0.967 147 D HN 0.517 nan 8.370 nan 0.000 0.496 148 F N 0.458 120.420 119.950 0.020 0.000 2.518 148 F HA 0.406 4.933 4.527 0.000 0.000 0.323 148 F C -0.167 175.647 175.800 0.023 0.000 1.129 148 F CA -0.984 57.028 58.000 0.021 0.000 0.920 148 F CB 2.075 41.088 39.000 0.022 0.000 1.160 148 F HN -0.430 nan 8.300 nan 0.000 0.440 149 V N 2.181 122.196 119.914 0.169 0.000 2.656 149 V HA 0.499 4.619 4.120 0.000 0.000 0.307 149 V C 0.672 176.824 176.094 0.096 0.000 1.051 149 V CA -0.470 61.897 62.300 0.110 0.000 0.893 149 V CB 1.714 33.576 31.823 0.065 0.000 0.999 149 V HN 0.965 nan 8.190 nan 0.000 0.426 150 G N 3.191 112.038 108.800 0.079 0.000 2.404 150 G HA2 -0.001 3.959 3.960 0.000 0.000 0.214 150 G HA3 -0.001 3.959 3.960 0.000 0.000 0.214 150 G C 0.457 175.386 174.900 0.048 0.000 1.189 150 G CA 0.657 45.794 45.100 0.062 0.000 0.789 150 G HN 0.551 nan 8.290 nan 0.000 0.533 151 K N -0.071 120.353 120.400 0.041 0.000 2.557 151 K HA 0.192 4.513 4.320 0.000 0.000 0.257 151 K C -1.720 174.896 176.600 0.028 0.000 0.933 151 K CA -0.623 55.683 56.287 0.031 0.000 0.820 151 K CB 1.258 33.773 32.500 0.025 0.000 1.330 151 K HN 0.178 nan 8.250 nan 0.000 0.432 152 N N 2.059 120.772 118.700 0.022 0.000 2.422 152 N HA 0.219 4.959 4.740 0.000 0.000 0.264 152 N C -1.228 174.290 175.510 0.013 0.000 1.063 152 N CA -0.507 52.553 53.050 0.017 0.000 0.959 152 N CB 1.521 40.014 38.487 0.011 0.000 1.087 152 N HN 0.079 nan 8.380 nan 0.000 0.483 153 V N 4.422 124.344 119.914 0.013 0.000 2.350 153 V HA 0.334 4.454 4.120 0.000 0.000 0.285 153 V C -2.137 173.965 176.094 0.013 0.000 1.014 153 V CA -1.824 60.481 62.300 0.010 0.000 0.831 153 V CB 1.245 33.071 31.823 0.006 0.000 1.000 153 V HN 0.569 nan 8.190 nan 0.000 0.433 154 P HA 0.382 nan 4.420 nan 0.000 0.271 154 P C -0.235 177.093 177.300 0.047 0.000 1.216 154 P CA 0.197 63.310 63.100 0.022 0.000 0.776 154 P CB 0.703 32.411 31.700 0.013 0.000 0.881 155 T N -1.503 113.117 114.554 0.111 0.000 2.868 155 T HA 0.632 4.983 4.350 0.000 0.000 0.306 155 T C -0.334 174.512 174.700 0.244 0.000 1.224 155 T CA -0.842 61.327 62.100 0.114 0.000 1.012 155 T CB 1.040 69.927 68.868 0.032 0.000 1.221 155 T HN 0.302 nan 8.240 nan 0.000 0.499 156 S N 0.504 116.260 115.700 0.093 0.000 2.713 156 S HA 0.453 4.923 4.470 0.000 0.000 0.283 156 S C 0.934 175.460 174.600 -0.123 0.000 1.161 156 S CA -1.171 57.067 58.200 0.063 0.000 0.999 156 S CB 1.222 64.442 63.200 0.034 0.000 1.039 156 S HN 0.799 nan 8.310 nan 0.000 0.548 157 R N 0.551 120.946 120.500 -0.175 0.000 2.280 157 R HA -0.012 4.328 4.340 0.000 0.000 0.207 157 R C 2.034 178.283 176.300 -0.084 0.000 1.043 157 R CA 1.036 57.007 56.100 -0.215 0.000 1.006 157 R CB -0.397 29.825 30.300 -0.130 0.000 0.885 157 R HN 0.844 nan 8.270 nan 0.000 0.467 158 S N -0.217 115.451 115.700 -0.053 0.000 2.458 158 S HA 0.020 4.490 4.470 0.000 0.000 0.223 158 S C 0.615 175.197 174.600 -0.030 0.000 1.019 158 S CA -0.188 57.997 58.200 -0.026 0.000 0.937 158 S CB 0.275 63.469 63.200 -0.011 0.000 0.788 158 S HN 0.192 nan 8.310 nan 0.000 0.511 159 E N 0.579 120.751 120.200 -0.046 0.000 2.342 159 E HA 0.604 4.954 4.350 0.000 0.000 0.257 159 E C -0.838 175.713 176.600 -0.082 0.000 1.150 159 E CA -0.371 56.005 56.400 -0.041 0.000 0.926 159 E CB 0.691 30.372 29.700 -0.032 0.000 1.074 159 E HN 0.287 nan 8.360 nan 0.000 0.449 160 L N 1.191 122.381 121.223 -0.054 0.000 2.424 160 L HA 0.437 4.777 4.340 0.000 0.000 0.258 160 L C -0.991 175.835 176.870 -0.072 0.000 0.995 160 L CA -1.083 53.697 54.840 -0.100 0.000 0.821 160 L CB 1.675 43.697 42.059 -0.062 0.000 1.383 160 L HN 0.360 nan 8.230 nan 0.000 0.410 161 I N 2.373 122.864 120.570 -0.133 0.000 2.392 161 I HA 0.409 4.579 4.170 0.000 0.000 0.295 161 I C -0.224 175.832 176.117 -0.102 0.000 0.985 161 I CA -0.579 60.669 61.300 -0.086 0.000 1.221 161 I CB 1.866 39.802 38.000 -0.108 0.000 1.366 161 I HN 0.141 nan 8.210 nan 0.000 0.467 162 V N 7.109 126.971 119.914 -0.087 0.000 2.407 162 V HA 0.384 4.504 4.120 0.000 0.000 0.291 162 V C -0.107 175.952 176.094 -0.058 0.000 1.018 162 V CA -0.692 61.516 62.300 -0.153 0.000 0.842 162 V CB 2.280 33.861 31.823 -0.404 0.000 0.996 162 V HN 0.413 nan 8.190 nan 0.000 0.426 163 V N 4.948 124.836 119.914 -0.043 0.000 2.398 163 V HA 0.470 4.590 4.120 0.000 0.000 0.286 163 V C -0.086 176.004 176.094 -0.008 0.000 1.026 163 V CA -0.553 61.740 62.300 -0.011 0.000 0.868 163 V CB 1.673 33.498 31.823 0.004 0.000 0.982 163 V HN 0.907 nan 8.190 nan 0.000 0.443 164 E N 5.398 125.597 120.200 -0.002 0.000 2.155 164 E HA 0.581 4.931 4.350 0.000 0.000 0.264 164 E C -1.286 175.306 176.600 -0.012 0.000 0.886 164 E CA -0.491 55.905 56.400 -0.007 0.000 0.752 164 E CB 2.219 31.916 29.700 -0.005 0.000 1.133 164 E HN 0.516 nan 8.360 nan 0.000 0.414 165 L N 2.221 123.429 121.223 -0.026 0.000 2.329 165 L HA 0.203 4.544 4.340 0.000 0.000 0.279 165 L C 1.573 178.379 176.870 -0.107 0.000 1.014 165 L CA -0.457 54.350 54.840 -0.054 0.000 0.814 165 L CB 1.775 43.808 42.059 -0.043 0.000 1.257 165 L HN 0.646 nan 8.230 nan 0.000 0.424 166 S N 0.438 116.076 115.700 -0.103 0.000 2.420 166 S HA -0.224 4.246 4.470 0.000 0.000 0.237 166 S C 1.202 175.694 174.600 -0.180 0.000 1.023 166 S CA 1.424 59.557 58.200 -0.112 0.000 0.991 166 S CB -0.261 62.890 63.200 -0.082 0.000 0.792 166 S HN 0.748 nan 8.310 nan 0.000 0.488 167 E N 0.624 120.632 120.200 -0.320 0.000 2.338 167 E HA 0.022 4.372 4.350 0.000 0.000 0.197 167 E C 1.623 177.972 176.600 -0.419 0.000 1.007 167 E CA 1.054 57.153 56.400 -0.502 0.000 0.849 167 E CB -0.031 28.991 29.700 -1.129 0.000 0.774 167 E HN 0.660 nan 8.360 nan 0.000 0.506 168 V N -0.897 118.847 119.914 -0.284 0.000 3.350 168 V HA 0.076 4.196 4.120 0.000 0.000 0.246 168 V C 0.659 176.716 176.094 -0.063 0.000 1.363 168 V CA 0.337 62.565 62.300 -0.120 0.000 1.162 168 V CB 0.382 32.190 31.823 -0.026 0.000 0.947 168 V HN 0.069 nan 8.190 nan 0.000 0.454 169 D N 0.687 121.046 120.400 -0.067 0.000 2.433 169 D HA 0.271 4.911 4.640 0.000 0.000 0.211 169 D C 1.783 178.059 176.300 -0.040 0.000 1.114 169 D CA 1.001 54.977 54.000 -0.039 0.000 0.837 169 D CB 1.245 42.029 40.800 -0.027 0.000 0.984 169 D HN 0.518 nan 8.370 nan 0.000 0.505 170 G N 2.198 110.963 108.800 -0.058 0.000 2.189 170 G HA2 -0.290 3.671 3.960 0.000 0.000 0.267 170 G HA3 -0.290 3.671 3.960 0.000 0.000 0.267 170 G C 0.431 175.308 174.900 -0.040 0.000 0.975 170 G CA 0.914 45.985 45.100 -0.048 0.000 0.644 170 G HN 0.526 nan 8.290 nan 0.000 0.537 171 I N -4.267 116.280 120.570 -0.039 0.000 2.842 171 I HA 0.596 4.766 4.170 0.000 0.000 0.297 171 I C -1.813 174.288 176.117 -0.026 0.000 1.380 171 I CA -1.410 59.874 61.300 -0.027 0.000 1.018 171 I CB 2.006 39.997 38.000 -0.014 0.000 1.311 171 I HN -0.204 nan 8.210 nan 0.000 0.439 172 D N 4.348 124.736 120.400 -0.020 0.000 2.317 172 D HA 0.461 5.101 4.640 0.000 0.000 0.234 172 D C -0.818 175.481 176.300 -0.002 0.000 1.112 172 D CA 0.444 54.436 54.000 -0.013 0.000 0.840 172 D CB 1.546 42.339 40.800 -0.011 0.000 1.078 172 D HN 0.662 nan 8.370 nan 0.000 0.486 173 Q N 1.335 121.137 119.800 0.003 0.000 2.468 173 Q HA 0.350 4.690 4.340 0.000 0.000 0.263 173 Q C -2.224 173.788 176.000 0.019 0.000 0.979 173 Q CA -0.624 55.186 55.803 0.012 0.000 0.932 173 Q CB 1.394 30.141 28.738 0.015 0.000 1.462 173 Q HN 0.184 nan 8.270 nan 0.000 0.403 174 V N 2.829 122.756 119.914 0.022 0.000 2.459 174 V HA 0.824 4.945 4.120 0.000 0.000 0.295 174 V C -0.538 175.581 176.094 0.042 0.000 1.029 174 V CA -0.159 62.157 62.300 0.027 0.000 0.874 174 V CB 1.533 33.368 31.823 0.020 0.000 0.985 174 V HN 0.824 nan 8.190 nan 0.000 0.438 175 S N 4.422 120.164 115.700 0.070 0.000 2.541 175 S HA 0.728 5.199 4.470 0.000 0.000 0.271 175 S C -1.077 173.622 174.600 0.166 0.000 1.133 175 S CA -0.822 57.441 58.200 0.105 0.000 0.876 175 S CB 1.566 64.853 63.200 0.145 0.000 1.105 175 S HN 0.449 nan 8.310 nan 0.000 0.470 176 I N 2.534 123.167 120.570 0.105 0.000 2.396 176 I HA 0.444 4.614 4.170 0.000 0.000 0.292 176 I C -0.329 175.858 176.117 0.116 0.000 0.999 176 I CA -0.382 60.979 61.300 0.101 0.000 1.310 176 I CB 0.808 38.821 38.000 0.020 0.000 1.404 176 I HN 0.672 nan 8.210 nan 0.000 0.496 177 H N 3.698 122.744 119.070 -0.040 0.000 2.731 177 H HA 0.359 4.915 4.556 0.000 0.000 0.368 177 H C -0.548 174.759 175.328 -0.035 0.000 1.168 177 H CA -0.639 55.389 56.048 -0.032 0.000 1.181 177 H CB 1.750 31.493 29.762 -0.031 0.000 1.743 177 H HN 0.381 nan 8.280 nan 0.000 0.547 178 E N 1.965 122.203 120.200 0.062 0.000 2.698 178 E HA 0.130 4.480 4.350 0.000 0.000 0.242 178 E C -0.205 176.417 176.600 0.037 0.000 1.243 178 E CA -0.370 56.046 56.400 0.027 0.000 1.483 178 E CB 0.149 29.848 29.700 -0.002 0.000 1.495 178 E HN 0.338 nan 8.360 nan 0.000 0.440 179 K N 0.000 120.431 120.400 0.052 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.308 56.287 0.035 0.000 0.838 179 K CB 0.000 32.517 32.500 0.028 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543