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 1xm3_1_D DATA FIRST_RESID 2 DATA SEQUENCE SXLTIGGKSF QSRLLLGTGK YPSFDIQKEA VAVSESDILT FAVRRXNIFE DATA SEQUENCE ASQPNFLEQL DLSKYTLLPN TAGASTAEEA VRIARLAKAS GLCDXIKVEV DATA SEQUENCE IGCSRSLLPD PVETLKASEQ LLEEGFIVLP YTSDDVVLAR KLEELGVHAI DATA SEQUENCE XPGASPIGSG QGILNPLNLS FIIEQAKVPV IVDAGIGSPK DAAYAXELGA DATA SEQUENCE DGVLLNTAVS GADDPVKXAR AXKLAVEAGR LSYEAGRIPL KQYGTASSP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.236 58.200 0.061 0.000 1.107 2 S CB 0.000 63.249 63.200 0.081 0.000 0.593 5 T N 6.365 121.030 114.554 0.185 0.000 2.881 5 T HA 0.779 5.130 4.350 0.000 0.000 0.291 5 T C -0.651 174.165 174.700 0.193 0.000 0.990 5 T CA -0.185 61.999 62.100 0.140 0.000 0.976 5 T CB 1.144 70.047 68.868 0.058 0.000 0.970 5 T HN 0.449 nan 8.240 nan 0.000 0.438 6 I N 1.638 122.368 120.570 0.267 0.000 2.499 6 I HA 0.516 4.686 4.170 0.000 0.000 0.288 6 I C 0.959 177.182 176.117 0.177 0.000 1.048 6 I CA -0.798 60.652 61.300 0.250 0.000 1.062 6 I CB 1.911 40.094 38.000 0.305 0.000 1.238 6 I HN 0.878 nan 8.210 nan 0.000 0.426 7 G N 4.032 112.919 108.800 0.145 0.000 2.283 7 G HA2 -0.116 3.844 3.960 0.000 0.000 0.280 7 G HA3 -0.116 3.844 3.960 0.000 0.000 0.280 7 G C 1.022 175.944 174.900 0.036 0.000 1.029 7 G CA 0.688 45.821 45.100 0.054 0.000 0.840 7 G HN 1.645 nan 8.290 nan 0.000 0.505 8 G N -1.251 107.579 108.800 0.050 0.000 2.205 8 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 8 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 8 G C 0.400 175.269 174.900 -0.052 0.000 0.980 8 G CA 1.451 46.555 45.100 0.007 0.000 0.632 8 G HN 1.270 nan 8.290 nan 0.000 0.533 9 K N 0.968 121.319 120.400 -0.082 0.000 2.156 9 K HA 0.621 4.941 4.320 0.000 0.000 0.271 9 K C -0.087 176.208 176.600 -0.509 0.000 0.995 9 K CA -0.270 55.856 56.287 -0.269 0.000 0.890 9 K CB 0.802 33.145 32.500 -0.261 0.000 1.073 9 K HN 0.121 nan 8.250 nan 0.000 0.454 10 S N 2.536 117.888 115.700 -0.580 0.000 2.608 10 S HA 0.597 5.067 4.470 0.000 0.000 0.291 10 S C -1.133 172.953 174.600 -0.856 0.000 1.146 10 S CA -0.599 57.287 58.200 -0.523 0.000 1.043 10 S CB 0.488 63.563 63.200 -0.208 0.000 1.037 10 S HN 0.407 nan 8.310 nan 0.000 0.520 11 F N 0.618 120.586 119.950 0.031 0.000 2.569 11 F HA 0.392 4.920 4.527 0.000 0.000 0.312 11 F C 1.222 177.043 175.800 0.034 0.000 1.109 11 F CA -0.750 57.271 58.000 0.036 0.000 0.919 11 F CB 1.635 40.662 39.000 0.045 0.000 1.211 11 F HN 0.513 nan 8.300 nan 0.000 0.446 12 Q N 0.256 120.168 119.800 0.186 0.000 2.230 12 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 12 Q C 0.608 176.684 176.000 0.127 0.000 0.963 12 Q CA 0.802 56.678 55.803 0.120 0.000 0.866 12 Q CB 0.245 29.033 28.738 0.083 0.000 0.931 12 Q HN 0.497 nan 8.270 nan 0.000 0.452 13 S N -0.154 115.639 115.700 0.155 0.000 2.462 13 S HA 0.275 4.745 4.470 0.000 0.000 0.294 13 S C 0.271 174.930 174.600 0.097 0.000 1.144 13 S CA -0.724 57.543 58.200 0.112 0.000 1.088 13 S CB 0.872 64.132 63.200 0.100 0.000 1.009 13 S HN 0.159 nan 8.310 nan 0.000 0.484 14 R N 2.363 122.903 120.500 0.067 0.000 2.356 14 R HA 0.250 4.590 4.340 0.000 0.000 0.234 14 R C -0.481 175.826 176.300 0.012 0.000 0.929 14 R CA -0.222 55.903 56.100 0.042 0.000 1.084 14 R CB -0.084 30.240 30.300 0.041 0.000 1.105 14 R HN 0.406 nan 8.270 nan 0.000 0.515 15 L N 1.633 122.866 121.223 0.015 0.000 2.276 15 L HA 0.370 4.710 4.340 0.000 0.000 0.286 15 L C -1.163 175.699 176.870 -0.013 0.000 1.024 15 L CA -0.847 53.996 54.840 0.005 0.000 0.826 15 L CB 0.983 43.056 42.059 0.023 0.000 1.211 15 L HN -0.117 nan 8.230 nan 0.000 0.422 16 L N 5.790 126.993 121.223 -0.034 0.000 2.289 16 L HA 0.549 4.889 4.340 0.000 0.000 0.285 16 L C -0.541 176.313 176.870 -0.026 0.000 1.049 16 L CA -0.106 54.703 54.840 -0.051 0.000 0.804 16 L CB 1.529 43.540 42.059 -0.080 0.000 1.195 16 L HN 0.551 nan 8.230 nan 0.000 0.428 17 L N 2.033 123.246 121.223 -0.016 0.000 2.365 17 L HA 0.851 5.191 4.340 0.000 0.000 0.273 17 L C 0.229 177.112 176.870 0.021 0.000 1.000 17 L CA -0.038 54.807 54.840 0.008 0.000 0.819 17 L CB 1.867 43.941 42.059 0.025 0.000 1.284 17 L HN 0.589 nan 8.230 nan 0.000 0.418 18 G N 1.539 110.355 108.800 0.028 0.000 2.476 18 G HA2 0.579 4.539 3.960 0.000 0.000 0.286 18 G HA3 0.579 4.539 3.960 0.000 0.000 0.286 18 G C -0.634 174.333 174.900 0.112 0.000 1.177 18 G CA 0.183 45.304 45.100 0.034 0.000 0.870 18 G HN 0.754 nan 8.290 nan 0.000 0.528 19 T N -2.688 111.933 114.554 0.113 0.000 2.916 19 T HA 0.701 5.051 4.350 0.000 0.000 0.292 19 T C 0.837 175.491 174.700 -0.078 0.000 1.064 19 T CA 0.229 62.414 62.100 0.142 0.000 1.011 19 T CB 1.873 70.829 68.868 0.147 0.000 1.152 19 T HN 2.091 nan 8.240 nan 0.000 0.510 20 G N 1.192 109.905 108.800 -0.144 0.000 2.259 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 20 G C 0.315 174.872 174.900 -0.571 0.000 1.001 20 G CA 0.167 44.792 45.100 -0.791 0.000 0.627 20 G HN 0.918 nan 8.290 nan 0.000 0.501 21 K N 0.115 120.322 120.400 -0.323 0.000 2.478 21 K HA 0.518 4.838 4.320 0.000 0.000 0.205 21 K C 0.143 176.584 176.600 -0.265 0.000 1.033 21 K CA -0.501 55.611 56.287 -0.291 0.000 1.091 21 K CB 0.342 32.662 32.500 -0.301 0.000 0.844 21 K HN 0.391 nan 8.250 nan 0.000 0.507 22 Y N 1.152 121.333 120.300 -0.198 0.000 2.299 22 Y HA 0.094 4.644 4.550 0.000 0.000 0.335 22 Y C -0.988 174.811 175.900 -0.168 0.000 1.287 22 Y CA -1.889 56.118 58.100 -0.155 0.000 1.424 22 Y CB 0.299 38.679 38.460 -0.134 0.000 1.326 22 Y HN -0.074 nan 8.280 nan 0.000 0.567 23 P HA -0.075 nan 4.420 nan 0.000 0.218 23 P C -0.701 176.562 177.300 -0.062 0.000 1.149 23 P CA 1.404 64.491 63.100 -0.022 0.000 0.817 23 P CB 0.295 31.998 31.700 0.004 0.000 0.785 24 S N -3.905 111.756 115.700 -0.067 0.000 2.611 24 S HA 0.320 4.790 4.470 0.000 0.000 0.268 24 S C 0.088 174.594 174.600 -0.157 0.000 1.156 24 S CA -0.702 57.415 58.200 -0.139 0.000 0.817 24 S CB -0.074 63.109 63.200 -0.029 0.000 1.122 24 S HN -0.220 nan 8.310 nan 0.000 0.466 25 F N 1.389 121.351 119.950 0.020 0.000 2.325 25 F HA 0.087 4.614 4.527 0.000 0.000 0.299 25 F C 2.082 177.855 175.800 -0.044 0.000 1.090 25 F CA 0.960 58.953 58.000 -0.012 0.000 1.392 25 F CB -0.399 38.603 39.000 0.003 0.000 1.053 25 F HN 0.580 nan 8.300 nan 0.000 0.521 26 D N 0.292 120.774 120.400 0.137 0.000 2.097 26 D HA -0.127 4.513 4.640 0.000 0.000 0.197 26 D C 2.523 178.827 176.300 0.007 0.000 0.984 26 D CA 1.268 55.307 54.000 0.065 0.000 0.826 26 D CB -0.322 40.510 40.800 0.053 0.000 0.973 26 D HN 0.240 nan 8.370 nan 0.000 0.460 27 I N 0.879 121.444 120.570 -0.007 0.000 2.179 27 I HA -0.268 3.902 4.170 0.000 0.000 0.242 27 I C 2.698 178.701 176.117 -0.190 0.000 1.088 27 I CA 0.938 62.218 61.300 -0.033 0.000 1.357 27 I CB -0.265 37.756 38.000 0.036 0.000 1.051 27 I HN 0.003 nan 8.210 nan 0.000 0.409 28 Q N 1.581 121.190 119.800 -0.319 0.000 2.061 28 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 28 Q C 2.265 177.999 176.000 -0.443 0.000 0.984 28 Q CA 2.030 57.359 55.803 -0.790 0.000 0.846 28 Q CB -0.063 28.384 28.738 -0.484 0.000 0.902 28 Q HN 0.352 nan 8.270 nan 0.000 0.421 29 K N 0.270 120.567 120.400 -0.171 0.000 2.057 29 K HA -0.244 4.076 4.320 0.000 0.000 0.207 29 K C 1.998 178.555 176.600 -0.072 0.000 1.049 29 K CA 1.775 58.013 56.287 -0.082 0.000 0.931 29 K CB -0.114 32.384 32.500 -0.004 0.000 0.714 29 K HN 0.295 nan 8.250 nan 0.000 0.440 30 E N -0.274 119.884 120.200 -0.070 0.000 2.072 30 E HA -0.163 4.187 4.350 0.000 0.000 0.191 30 E C 1.760 178.331 176.600 -0.047 0.000 0.985 30 E CA 0.962 57.340 56.400 -0.036 0.000 0.801 30 E CB -0.113 29.577 29.700 -0.017 0.000 0.750 30 E HN 0.421 nan 8.360 nan 0.000 0.452 31 A N 0.515 123.269 122.820 -0.109 0.000 1.877 31 A HA -0.145 4.175 4.320 0.000 0.000 0.216 31 A C 2.418 179.965 177.584 -0.061 0.000 1.186 31 A CA 1.526 53.519 52.037 -0.072 0.000 0.620 31 A CB -0.788 18.151 19.000 -0.102 0.000 0.822 31 A HN 0.228 nan 8.150 nan 0.000 0.443 32 V N -0.080 119.751 119.914 -0.138 0.000 2.287 32 V HA -0.276 3.844 4.120 0.000 0.000 0.248 32 V C 3.066 179.176 176.094 0.027 0.000 1.053 32 V CA 2.046 64.294 62.300 -0.085 0.000 1.027 32 V CB -1.308 30.403 31.823 -0.187 0.000 0.646 32 V HN 0.638 nan 8.190 nan 0.000 0.447 33 A N 0.651 123.498 122.820 0.044 0.000 1.865 33 A HA -0.180 4.140 4.320 0.000 0.000 0.217 33 A C 2.376 179.998 177.584 0.063 0.000 1.191 33 A CA 2.467 54.554 52.037 0.084 0.000 0.623 33 A CB -0.913 18.123 19.000 0.061 0.000 0.826 33 A HN 0.693 nan 8.150 nan 0.000 0.444 34 V N -0.928 119.010 119.914 0.040 0.000 2.759 34 V HA -0.156 3.964 4.120 0.000 0.000 0.256 34 V C 2.344 178.465 176.094 0.046 0.000 1.080 34 V CA 2.346 64.670 62.300 0.039 0.000 1.101 34 V CB -1.364 30.477 31.823 0.031 0.000 0.698 34 V HN 0.729 nan 8.190 nan 0.000 0.477 35 S N -0.013 115.717 115.700 0.049 0.000 2.453 35 S HA -0.139 4.331 4.470 0.000 0.000 0.231 35 S C 1.257 175.896 174.600 0.065 0.000 1.005 35 S CA 1.030 59.263 58.200 0.054 0.000 0.949 35 S CB -0.592 62.639 63.200 0.051 0.000 0.774 35 S HN 0.773 nan 8.310 nan 0.000 0.510 36 E N 0.271 120.520 120.200 0.082 0.000 3.496 36 E HA -0.184 4.167 4.350 0.000 0.000 0.300 36 E C 0.037 176.708 176.600 0.117 0.000 0.877 36 E CA 0.648 57.105 56.400 0.095 0.000 1.050 36 E CB -2.055 27.688 29.700 0.071 0.000 1.532 36 E HN 0.609 nan 8.360 nan 0.000 0.447 37 S N -0.169 115.602 115.700 0.118 0.000 2.573 37 S HA 0.012 4.482 4.470 0.000 0.000 0.277 37 S C 0.732 175.457 174.600 0.208 0.000 1.346 37 S CA 0.170 58.439 58.200 0.115 0.000 1.034 37 S CB 0.679 63.915 63.200 0.061 0.000 0.879 37 S HN 0.184 nan 8.310 nan 0.000 0.528 38 D N 1.919 122.428 120.400 0.180 0.000 2.454 38 D HA 0.271 4.911 4.640 0.000 0.000 0.214 38 D C -0.155 176.278 176.300 0.222 0.000 1.088 38 D CA 0.434 54.594 54.000 0.268 0.000 0.855 38 D CB 0.388 41.374 40.800 0.310 0.000 1.025 38 D HN 0.470 nan 8.370 nan 0.000 0.502 39 I N 1.973 122.564 120.570 0.036 0.000 2.418 39 I HA 0.273 4.443 4.170 0.000 0.000 0.287 39 I C -0.628 175.479 176.117 -0.017 0.000 1.008 39 I CA -0.509 60.762 61.300 -0.050 0.000 1.104 39 I CB 2.183 40.011 38.000 -0.288 0.000 1.264 39 I HN -0.378 nan 8.210 nan 0.000 0.438 40 L N 5.142 126.386 121.223 0.034 0.000 2.346 40 L HA 0.600 4.940 4.340 0.000 0.000 0.276 40 L C 0.004 176.957 176.870 0.139 0.000 1.006 40 L CA -0.455 54.413 54.840 0.047 0.000 0.817 40 L CB 2.098 44.145 42.059 -0.020 0.000 1.272 40 L HN 0.500 nan 8.230 nan 0.000 0.421 41 T N 2.354 116.965 114.554 0.095 0.000 2.940 41 T HA 0.841 5.191 4.350 0.000 0.000 0.288 41 T C -1.146 173.642 174.700 0.146 0.000 1.033 41 T CA -0.322 61.755 62.100 -0.038 0.000 1.033 41 T CB 0.978 69.781 68.868 -0.108 0.000 1.079 41 T HN 0.388 nan 8.240 nan 0.000 0.496 42 F N 0.262 120.247 119.950 0.058 0.000 2.672 42 F HA 0.709 5.236 4.527 0.000 0.000 0.311 42 F C -0.497 175.402 175.800 0.165 0.000 1.113 42 F CA -1.660 56.417 58.000 0.128 0.000 0.996 42 F CB 0.675 39.811 39.000 0.227 0.000 1.286 42 F HN 0.609 nan 8.300 nan 0.000 0.441 43 A N 2.493 125.522 122.820 0.349 0.000 2.666 43 A HA 0.511 4.831 4.320 0.000 0.000 0.301 43 A C 0.843 178.670 177.584 0.405 0.000 1.470 43 A CA -0.289 51.917 52.037 0.282 0.000 1.159 43 A CB -0.325 18.815 19.000 0.233 0.000 1.116 43 A HN 0.916 nan 8.150 nan 0.000 0.548 44 V N 3.344 123.443 119.914 0.308 0.000 2.453 44 V HA -0.257 3.863 4.120 0.000 0.000 0.252 44 V C 2.724 179.013 176.094 0.326 0.000 1.068 44 V CA 2.054 64.535 62.300 0.302 0.000 1.070 44 V CB -0.726 31.215 31.823 0.197 0.000 0.664 44 V HN 0.875 nan 8.190 nan 0.000 0.461 45 R N -0.096 120.613 120.500 0.348 0.000 2.159 45 R HA -0.052 4.288 4.340 0.000 0.000 0.237 45 R C 1.348 177.784 176.300 0.226 0.000 1.131 45 R CA 1.002 57.349 56.100 0.411 0.000 0.982 45 R CB -0.147 30.275 30.300 0.204 0.000 0.868 45 R HN 0.549 nan 8.270 nan 0.000 0.453 49 I N -1.118 119.442 120.570 -0.017 0.000 3.407 49 I HA 0.359 4.529 4.170 0.000 0.000 0.308 49 I C -0.449 175.608 176.117 -0.100 0.000 1.151 49 I CA 0.032 61.303 61.300 -0.048 0.000 1.258 49 I CB -0.857 37.099 38.000 -0.073 0.000 1.021 49 I HN -0.124 nan 8.210 nan 0.000 0.543 50 F N 1.250 121.188 119.950 -0.020 0.000 3.064 50 F HA 0.331 4.859 4.527 0.000 0.000 0.353 50 F C 1.701 177.496 175.800 -0.009 0.000 1.393 50 F CA -0.611 57.383 58.000 -0.008 0.000 1.080 50 F CB 0.507 39.502 39.000 -0.009 0.000 1.619 50 F HN 0.026 nan 8.300 nan 0.000 0.465 51 E N 1.496 121.918 120.200 0.369 0.000 1.998 51 E HA 0.035 4.385 4.350 0.000 0.000 0.195 51 E C 0.533 177.192 176.600 0.099 0.000 0.994 51 E CA 0.928 57.430 56.400 0.169 0.000 0.835 51 E CB -1.295 28.481 29.700 0.126 0.000 0.786 51 E HN 0.382 nan 8.360 nan 0.000 0.467 52 A N 1.248 124.110 122.820 0.070 0.000 2.386 52 A HA 0.206 4.526 4.320 0.000 0.000 0.248 52 A C 0.126 177.736 177.584 0.042 0.000 1.082 52 A CA -0.147 51.914 52.037 0.039 0.000 0.789 52 A CB 0.350 19.359 19.000 0.015 0.000 1.025 52 A HN 0.254 nan 8.150 nan 0.000 0.490 53 S N 2.141 117.857 115.700 0.026 0.000 2.498 53 S HA 0.156 4.626 4.470 0.000 0.000 0.314 53 S C 0.328 174.933 174.600 0.008 0.000 1.141 53 S CA -0.004 58.206 58.200 0.016 0.000 1.087 53 S CB -0.389 62.817 63.200 0.010 0.000 1.178 53 S HN 0.698 nan 8.310 nan 0.000 0.533 54 Q N 3.503 123.301 119.800 -0.004 0.000 2.237 54 Q HA 0.385 4.725 4.340 0.000 0.000 0.219 54 Q C -2.057 173.906 176.000 -0.061 0.000 0.999 54 Q CA -2.037 53.750 55.803 -0.027 0.000 0.959 54 Q CB 0.214 28.923 28.738 -0.048 0.000 1.173 54 Q HN 0.352 nan 8.270 nan 0.000 0.527 55 P HA -0.015 nan 4.420 nan 0.000 0.274 55 P C -0.980 176.207 177.300 -0.190 0.000 1.246 55 P CA -0.200 62.890 63.100 -0.017 0.000 0.795 55 P CB 0.472 32.276 31.700 0.173 0.000 1.006 56 N N 1.016 119.692 118.700 -0.039 0.000 2.558 56 N HA 0.107 4.848 4.740 0.000 0.000 0.233 56 N C 0.490 176.066 175.510 0.110 0.000 1.038 56 N CA -0.373 52.614 53.050 -0.105 0.000 0.934 56 N CB -0.643 37.771 38.487 -0.123 0.000 1.175 56 N HN 0.078 nan 8.380 nan 0.000 0.512 57 F N 1.822 121.857 119.950 0.141 0.000 2.287 57 F HA -0.089 4.438 4.527 0.000 0.000 0.301 57 F C 1.482 177.371 175.800 0.148 0.000 1.069 57 F CA 0.741 58.873 58.000 0.221 0.000 1.372 57 F CB -0.313 38.769 39.000 0.136 0.000 1.056 57 F HN 0.510 nan 8.300 nan 0.000 0.523 58 L N -0.476 120.796 121.223 0.081 0.000 2.685 58 L HA 0.110 4.450 4.340 0.000 0.000 0.233 58 L C 0.768 177.553 176.870 -0.140 0.000 1.173 58 L CA -0.088 54.708 54.840 -0.073 0.000 0.961 58 L CB -0.528 41.384 42.059 -0.245 0.000 1.217 58 L HN 0.005 nan 8.230 nan 0.000 0.478 59 E N 1.165 121.189 120.200 -0.293 0.000 2.414 59 E HA -0.058 4.292 4.350 0.000 0.000 0.263 59 E C 0.209 176.548 176.600 -0.435 0.000 1.000 59 E CA 0.351 56.412 56.400 -0.566 0.000 0.914 59 E CB 0.322 29.276 29.700 -1.243 0.000 0.948 59 E HN 0.236 nan 8.360 nan 0.000 0.444 60 Q N 0.263 119.901 119.800 -0.270 0.000 2.342 60 Q HA -0.240 4.100 4.340 0.000 0.000 0.196 60 Q C -0.489 175.483 176.000 -0.046 0.000 0.629 60 Q CA 0.602 56.325 55.803 -0.133 0.000 1.365 60 Q CB -1.327 27.351 28.738 -0.100 0.000 1.406 60 Q HN 0.547 nan 8.270 nan 0.000 0.840 61 L N 1.538 122.739 121.223 -0.036 0.000 2.312 61 L HA 0.337 4.677 4.340 0.000 0.000 0.281 61 L C 0.377 177.297 176.870 0.083 0.000 1.070 61 L CA -0.596 54.276 54.840 0.053 0.000 0.805 61 L CB 0.762 42.843 42.059 0.036 0.000 1.174 61 L HN -0.065 nan 8.230 nan 0.000 0.434 62 D N 3.455 123.938 120.400 0.139 0.000 2.422 62 D HA 0.133 4.773 4.640 0.000 0.000 0.227 62 D C 0.963 177.331 176.300 0.115 0.000 1.190 62 D CA -0.083 53.959 54.000 0.070 0.000 0.905 62 D CB 0.785 41.592 40.800 0.012 0.000 1.034 62 D HN 0.399 nan 8.370 nan 0.000 0.507 63 L N 2.439 123.733 121.223 0.119 0.000 2.450 63 L HA -0.128 4.212 4.340 0.000 0.000 0.224 63 L C 2.199 179.116 176.870 0.078 0.000 1.149 63 L CA 0.748 55.691 54.840 0.172 0.000 0.816 63 L CB -0.514 41.606 42.059 0.101 0.000 0.932 63 L HN 0.351 nan 8.230 nan 0.000 0.449 64 S N -0.780 114.916 115.700 -0.007 0.000 2.555 64 S HA -0.085 4.385 4.470 0.000 0.000 0.230 64 S C 1.596 176.125 174.600 -0.118 0.000 0.978 64 S CA 0.396 58.573 58.200 -0.039 0.000 0.934 64 S CB -0.124 63.052 63.200 -0.040 0.000 0.766 64 S HN 0.455 nan 8.310 nan 0.000 0.533 65 K N -0.057 120.171 120.400 -0.286 0.000 2.374 65 K HA 0.251 4.571 4.320 0.000 0.000 0.196 65 K C -0.929 175.236 176.600 -0.726 0.000 1.023 65 K CA 0.088 56.043 56.287 -0.553 0.000 1.103 65 K CB 0.267 32.293 32.500 -0.790 0.000 0.848 65 K HN 0.449 nan 8.250 nan 0.000 0.528 66 Y N -0.798 119.542 120.300 0.067 0.000 2.581 66 Y HA 0.268 4.818 4.550 0.000 0.000 0.345 66 Y C 0.072 176.044 175.900 0.120 0.000 1.036 66 Y CA -1.214 56.942 58.100 0.094 0.000 1.042 66 Y CB 1.600 40.109 38.460 0.081 0.000 1.289 66 Y HN -0.326 nan 8.280 nan 0.000 0.471 67 T N 3.515 118.266 114.554 0.327 0.000 2.799 67 T HA 0.536 4.887 4.350 0.000 0.000 0.286 67 T C -0.435 174.402 174.700 0.228 0.000 0.973 67 T CA -0.633 61.628 62.100 0.269 0.000 1.035 67 T CB 0.154 69.240 68.868 0.363 0.000 0.932 67 T HN 0.319 nan 8.240 nan 0.000 0.469 68 L N 4.010 125.369 121.223 0.227 0.000 2.276 68 L HA 0.494 4.835 4.340 0.000 0.000 0.286 68 L C -0.236 176.719 176.870 0.142 0.000 1.061 68 L CA -0.815 54.193 54.840 0.281 0.000 0.807 68 L CB 0.840 43.129 42.059 0.384 0.000 1.177 68 L HN 0.384 nan 8.230 nan 0.000 0.429 69 L N 7.019 128.255 121.223 0.021 0.000 2.502 69 L HA 0.478 4.818 4.340 0.000 0.000 0.247 69 L C -2.275 174.319 176.870 -0.461 0.000 1.180 69 L CA -1.789 52.968 54.840 -0.139 0.000 0.956 69 L CB 0.598 42.593 42.059 -0.106 0.000 1.282 69 L HN 0.251 nan 8.230 nan 0.000 0.470 70 P HA 0.139 nan 4.420 nan 0.000 0.269 70 P C -1.118 175.918 177.300 -0.440 0.000 1.209 70 P CA 0.029 62.535 63.100 -0.990 0.000 0.776 70 P CB 0.776 32.195 31.700 -0.469 0.000 0.876 71 N N -0.707 117.783 118.700 -0.349 0.000 2.402 71 N HA 0.381 5.121 4.740 0.000 0.000 0.294 71 N C 0.171 175.635 175.510 -0.077 0.000 1.203 71 N CA -0.756 52.194 53.050 -0.165 0.000 0.838 71 N CB 0.436 38.836 38.487 -0.144 0.000 1.306 71 N HN 0.279 nan 8.380 nan 0.000 0.510 72 T N -3.181 111.346 114.554 -0.046 0.000 3.273 72 T HA 0.467 4.817 4.350 0.000 0.000 0.254 72 T C 0.503 175.210 174.700 0.012 0.000 1.002 72 T CA -0.619 61.478 62.100 -0.005 0.000 0.913 72 T CB -0.978 67.881 68.868 -0.015 0.000 1.056 72 T HN 0.769 nan 8.240 nan 0.000 0.576 73 A N 0.329 123.148 122.820 -0.001 0.000 2.567 73 A HA 0.517 4.837 4.320 0.000 0.000 0.240 73 A C 1.669 179.269 177.584 0.027 0.000 1.053 73 A CA 0.437 52.470 52.037 -0.005 0.000 0.755 73 A CB -0.936 18.049 19.000 -0.026 0.000 0.978 73 A HN 1.556 nan 8.150 nan 0.000 0.507 74 G N 0.660 109.469 108.800 0.015 0.000 2.238 74 G HA2 0.204 4.164 3.960 0.000 0.000 0.217 74 G HA3 0.204 4.164 3.960 0.000 0.000 0.217 74 G C 0.557 175.467 174.900 0.017 0.000 0.996 74 G CA 0.264 45.373 45.100 0.015 0.000 0.632 74 G HN 2.196 nan 8.290 nan 0.000 0.503 75 A N 0.486 123.322 122.820 0.026 0.000 2.401 75 A HA 0.743 5.063 4.320 0.000 0.000 0.259 75 A C 1.225 178.820 177.584 0.019 0.000 1.103 75 A CA 1.176 53.229 52.037 0.027 0.000 0.789 75 A CB 0.764 19.780 19.000 0.027 0.000 1.035 75 A HN 0.840 nan 8.150 nan 0.000 0.491 76 S N -0.094 115.615 115.700 0.015 0.000 2.505 76 S HA 0.151 4.621 4.470 0.000 0.000 0.216 76 S C 0.743 175.350 174.600 0.012 0.000 1.018 76 S CA 0.652 58.860 58.200 0.012 0.000 0.911 76 S CB 0.148 63.352 63.200 0.007 0.000 0.818 76 S HN 1.104 nan 8.310 nan 0.000 0.497 77 T N -1.947 112.614 114.554 0.011 0.000 2.883 77 T HA 0.771 5.121 4.350 0.000 0.000 0.296 77 T C 0.978 175.681 174.700 0.005 0.000 1.117 77 T CA -0.204 61.900 62.100 0.008 0.000 1.006 77 T CB 1.519 70.391 68.868 0.007 0.000 1.191 77 T HN -0.105 nan 8.240 nan 0.000 0.508 78 A N 0.559 123.379 122.820 -0.000 0.000 1.933 78 A HA -0.019 4.301 4.320 0.000 0.000 0.218 78 A C 2.000 179.578 177.584 -0.011 0.000 1.175 78 A CA 1.886 53.918 52.037 -0.008 0.000 0.628 78 A CB -1.111 17.883 19.000 -0.010 0.000 0.814 78 A HN 0.904 nan 8.150 nan 0.000 0.444 79 E N 0.359 120.558 120.200 -0.002 0.000 2.058 79 E HA -0.179 4.171 4.350 0.000 0.000 0.194 79 E C 1.932 178.537 176.600 0.008 0.000 0.997 79 E CA 1.705 58.107 56.400 0.002 0.000 0.801 79 E CB -0.316 29.390 29.700 0.008 0.000 0.746 79 E HN 0.775 nan 8.360 nan 0.000 0.450 80 E N 0.160 120.370 120.200 0.017 0.000 2.106 80 E HA -0.131 4.219 4.350 0.000 0.000 0.192 80 E C 2.031 178.649 176.600 0.029 0.000 0.984 80 E CA 0.881 57.302 56.400 0.036 0.000 0.806 80 E CB -0.158 29.566 29.700 0.039 0.000 0.750 80 E HN 0.271 nan 8.360 nan 0.000 0.458 81 A N 1.056 123.879 122.820 0.004 0.000 1.898 81 A HA -0.129 4.191 4.320 0.000 0.000 0.216 81 A C 2.509 180.057 177.584 -0.061 0.000 1.181 81 A CA 1.045 53.071 52.037 -0.019 0.000 0.620 81 A CB -0.615 18.369 19.000 -0.027 0.000 0.819 81 A HN 0.109 nan 8.150 nan 0.000 0.442 82 V N -0.018 119.855 119.914 -0.068 0.000 2.343 82 V HA -0.280 3.840 4.120 0.000 0.000 0.247 82 V C 2.645 178.691 176.094 -0.080 0.000 1.051 82 V CA 2.310 64.544 62.300 -0.110 0.000 1.036 82 V CB -0.818 30.962 31.823 -0.072 0.000 0.654 82 V HN 0.533 nan 8.190 nan 0.000 0.451 83 R N -0.353 120.133 120.500 -0.025 0.000 2.081 83 R HA -0.090 4.250 4.340 0.000 0.000 0.235 83 R C 2.219 178.509 176.300 -0.016 0.000 1.131 83 R CA 1.642 57.740 56.100 -0.003 0.000 0.960 83 R CB -0.405 29.916 30.300 0.035 0.000 0.856 83 R HN 0.448 nan 8.270 nan 0.000 0.436 84 I N 0.353 120.926 120.570 0.005 0.000 2.252 84 I HA -0.243 3.928 4.170 0.000 0.000 0.245 84 I C 2.545 178.646 176.117 -0.027 0.000 1.102 84 I CA 1.183 62.489 61.300 0.010 0.000 1.385 84 I CB -0.361 37.681 38.000 0.071 0.000 1.064 84 I HN 0.204 nan 8.210 nan 0.000 0.414 85 A N 0.909 123.680 122.820 -0.082 0.000 1.898 85 A HA -0.180 4.140 4.320 0.000 0.000 0.216 85 A C 2.391 179.989 177.584 0.023 0.000 1.181 85 A CA 1.356 53.313 52.037 -0.133 0.000 0.620 85 A CB -0.516 18.205 19.000 -0.465 0.000 0.819 85 A HN 0.300 nan 8.150 nan 0.000 0.442 86 R N -0.807 119.705 120.500 0.019 0.000 2.096 86 R HA -0.050 4.290 4.340 0.000 0.000 0.235 86 R C 2.202 178.557 176.300 0.092 0.000 1.127 86 R CA 1.357 57.547 56.100 0.150 0.000 0.968 86 R CB -0.541 29.808 30.300 0.081 0.000 0.861 86 R HN 0.598 nan 8.270 nan 0.000 0.440 87 L N 0.497 121.722 121.223 0.003 0.000 1.994 87 L HA -0.182 4.158 4.340 0.000 0.000 0.208 87 L C 2.432 179.303 176.870 0.001 0.000 1.071 87 L CA 1.640 56.444 54.840 -0.060 0.000 0.745 87 L CB -0.419 41.517 42.059 -0.205 0.000 0.892 87 L HN 0.213 nan 8.230 nan 0.000 0.431 88 A N -0.026 122.825 122.820 0.052 0.000 1.883 88 A HA -0.310 4.010 4.320 0.000 0.000 0.217 88 A C 2.393 180.056 177.584 0.131 0.000 1.186 88 A CA 2.226 54.334 52.037 0.118 0.000 0.624 88 A CB -0.674 18.414 19.000 0.146 0.000 0.822 88 A HN 0.529 nan 8.150 nan 0.000 0.444 89 K N -0.328 120.174 120.400 0.170 0.000 2.032 89 K HA -0.107 4.213 4.320 0.000 0.000 0.209 89 K C 2.079 178.711 176.600 0.053 0.000 1.048 89 K CA 1.378 57.738 56.287 0.121 0.000 0.927 89 K CB -0.359 32.234 32.500 0.155 0.000 0.712 89 K HN 0.355 nan 8.250 nan 0.000 0.441 90 A N 0.353 123.203 122.820 0.050 0.000 2.015 90 A HA -0.051 4.269 4.320 0.000 0.000 0.219 90 A C 1.878 179.467 177.584 0.009 0.000 1.163 90 A CA 1.646 53.694 52.037 0.018 0.000 0.646 90 A CB -0.220 18.785 19.000 0.008 0.000 0.806 90 A HN 0.347 nan 8.150 nan 0.000 0.448 91 S N -1.320 114.390 115.700 0.017 0.000 2.593 91 S HA 0.341 4.811 4.470 0.000 0.000 0.217 91 S C 1.367 175.981 174.600 0.022 0.000 0.966 91 S CA 0.662 58.869 58.200 0.011 0.000 0.914 91 S CB -0.075 63.131 63.200 0.010 0.000 0.776 91 S HN 1.547 nan 8.310 nan 0.000 0.523 92 G N 1.539 110.359 108.800 0.032 0.000 2.160 92 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 92 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 92 G C 0.153 175.091 174.900 0.063 0.000 1.008 92 G CA 0.146 45.266 45.100 0.034 0.000 0.724 92 G HN 0.532 nan 8.290 nan 0.000 0.514 93 L N -0.172 121.116 121.223 0.108 0.000 3.100 93 L HA 0.500 4.841 4.340 0.000 0.000 0.259 93 L C 0.459 177.490 176.870 0.268 0.000 1.316 93 L CA -0.559 54.395 54.840 0.191 0.000 0.992 93 L CB 0.847 43.032 42.059 0.209 0.000 1.390 93 L HN 0.295 nan 8.230 nan 0.000 0.550 94 C N -0.069 119.335 119.300 0.173 0.000 2.620 94 C HA 0.487 4.947 4.460 0.000 0.000 0.356 94 C C -0.454 174.596 174.990 0.100 0.000 1.082 94 C CA -0.551 58.561 59.018 0.156 0.000 1.293 94 C CB 0.695 28.543 27.740 0.179 0.000 1.836 94 C HN 0.426 nan 8.230 nan 0.000 0.453 98 K N 7.392 127.761 120.400 -0.051 0.000 2.267 98 K HA 0.639 4.959 4.320 0.000 0.000 0.282 98 K C -1.457 175.125 176.600 -0.030 0.000 1.078 98 K CA -0.518 55.747 56.287 -0.036 0.000 0.903 98 K CB 0.961 33.419 32.500 -0.070 0.000 1.111 98 K HN 0.486 nan 8.250 nan 0.000 0.475 99 V N 4.850 124.765 119.914 0.002 0.000 2.389 99 V HA 0.146 4.266 4.120 0.000 0.000 0.264 99 V C -0.031 176.100 176.094 0.062 0.000 1.049 99 V CA -0.184 62.118 62.300 0.004 0.000 0.932 99 V CB 0.682 32.503 31.823 -0.003 0.000 1.011 99 V HN 0.826 nan 8.190 nan 0.000 0.475 100 E N 4.462 124.692 120.200 0.051 0.000 2.255 100 E HA 0.542 4.892 4.350 0.000 0.000 0.256 100 E C -1.779 174.869 176.600 0.081 0.000 0.887 100 E CA -0.462 56.003 56.400 0.109 0.000 0.782 100 E CB 2.034 31.741 29.700 0.011 0.000 1.214 100 E HN 0.470 nan 8.360 nan 0.000 0.417 101 V N 6.761 126.740 119.914 0.108 0.000 2.340 101 V HA 0.329 4.449 4.120 0.000 0.000 0.277 101 V C 0.150 176.293 176.094 0.082 0.000 1.017 101 V CA -0.622 61.717 62.300 0.065 0.000 0.820 101 V CB 0.850 32.694 31.823 0.035 0.000 1.028 101 V HN 0.705 nan 8.190 nan 0.000 0.436 102 I N 3.302 123.917 120.570 0.074 0.000 2.496 102 I HA 0.309 4.479 4.170 0.000 0.000 0.285 102 I C 1.419 177.562 176.117 0.043 0.000 1.080 102 I CA 0.540 61.886 61.300 0.075 0.000 1.404 102 I CB 1.171 39.203 38.000 0.053 0.000 1.403 102 I HN 0.690 nan 8.210 nan 0.000 0.539 103 G N 4.833 113.656 108.800 0.038 0.000 3.192 103 G HA2 0.121 4.081 3.960 0.000 0.000 0.239 103 G HA3 0.121 4.081 3.960 0.000 0.000 0.239 103 G C -0.204 174.705 174.900 0.016 0.000 1.084 103 G CA 0.088 45.200 45.100 0.021 0.000 0.784 103 G HN 0.611 nan 8.290 nan 0.000 0.540 104 C N 1.417 120.729 119.300 0.021 0.000 2.432 104 C HA 0.580 5.040 4.460 0.000 0.000 0.334 104 C C 1.878 176.876 174.990 0.014 0.000 1.155 104 C CA -0.008 59.019 59.018 0.015 0.000 1.335 104 C CB 0.754 28.503 27.740 0.015 0.000 1.964 104 C HN 0.331 nan 8.230 nan 0.000 0.444 105 S N 4.489 120.194 115.700 0.007 0.000 2.447 105 S HA -0.129 4.341 4.470 0.000 0.000 0.233 105 S C 1.834 176.436 174.600 0.002 0.000 1.006 105 S CA 0.968 59.170 58.200 0.004 0.000 0.957 105 S CB -0.241 62.959 63.200 -0.000 0.000 0.773 105 S HN 0.899 nan 8.310 nan 0.000 0.507 106 R N 1.506 122.008 120.500 0.004 0.000 2.048 106 R HA -0.016 4.324 4.340 0.000 0.000 0.224 106 R C 2.523 178.826 176.300 0.005 0.000 1.163 106 R CA 1.649 57.751 56.100 0.002 0.000 0.956 106 R CB -0.506 29.795 30.300 0.002 0.000 0.849 106 R HN 0.592 nan 8.270 nan 0.000 0.435 107 S N 0.219 115.925 115.700 0.010 0.000 2.470 107 S HA 0.067 4.538 4.470 0.000 0.000 0.225 107 S C 1.273 175.889 174.600 0.026 0.000 1.006 107 S CA 0.587 58.797 58.200 0.016 0.000 0.934 107 S CB -0.064 63.146 63.200 0.018 0.000 0.778 107 S HN 0.506 nan 8.310 nan 0.000 0.517 108 L N -0.398 120.842 121.223 0.028 0.000 4.496 108 L HA -0.152 4.188 4.340 0.000 0.000 0.419 108 L C -0.203 176.720 176.870 0.088 0.000 1.139 108 L CA -0.094 54.770 54.840 0.040 0.000 0.975 108 L CB -2.028 40.042 42.059 0.019 0.000 2.099 108 L HN 0.404 nan 8.230 nan 0.000 0.818 109 L N 1.801 123.069 121.223 0.076 0.000 2.452 109 L HA 0.310 4.650 4.340 0.000 0.000 0.267 109 L C -1.295 175.628 176.870 0.089 0.000 1.188 109 L CA -1.380 53.515 54.840 0.090 0.000 0.821 109 L CB 0.288 42.368 42.059 0.035 0.000 1.102 109 L HN -0.153 nan 8.230 nan 0.000 0.470 110 P HA -0.014 nan 4.420 nan 0.000 0.274 110 P C -1.206 176.086 177.300 -0.014 0.000 1.231 110 P CA -0.336 62.782 63.100 0.030 0.000 0.790 110 P CB 0.864 32.477 31.700 -0.145 0.000 0.951 111 D N 3.517 123.919 120.400 0.003 0.000 2.347 111 D HA 0.097 4.737 4.640 0.000 0.000 0.235 111 D C -1.225 175.061 176.300 -0.024 0.000 1.149 111 D CA -2.284 51.712 54.000 -0.008 0.000 0.850 111 D CB 0.996 41.798 40.800 0.004 0.000 1.061 111 D HN 0.188 nan 8.370 nan 0.000 0.487 112 P HA -0.146 nan 4.420 nan 0.000 0.217 112 P C 1.568 178.851 177.300 -0.029 0.000 1.150 112 P CA 0.520 63.594 63.100 -0.042 0.000 0.832 112 P CB 0.538 32.212 31.700 -0.043 0.000 0.787 113 V N 1.240 121.142 119.914 -0.021 0.000 2.307 113 V HA -0.166 3.954 4.120 0.000 0.000 0.245 113 V C 2.719 178.805 176.094 -0.013 0.000 1.045 113 V CA 1.887 64.177 62.300 -0.016 0.000 1.024 113 V CB -1.205 30.611 31.823 -0.012 0.000 0.651 113 V HN 0.065 nan 8.190 nan 0.000 0.449 114 E N 0.183 120.377 120.200 -0.010 0.000 2.150 114 E HA -0.142 4.208 4.350 0.000 0.000 0.193 114 E C 2.310 178.906 176.600 -0.008 0.000 0.985 114 E CA 1.627 58.023 56.400 -0.006 0.000 0.814 114 E CB -0.562 29.138 29.700 -0.000 0.000 0.752 114 E HN 0.588 nan 8.360 nan 0.000 0.466 115 T N 1.745 116.292 114.554 -0.011 0.000 2.821 115 T HA -0.087 4.263 4.350 0.000 0.000 0.267 115 T C 1.795 176.485 174.700 -0.017 0.000 1.046 115 T CA 0.415 62.508 62.100 -0.012 0.000 1.139 115 T CB -0.097 68.758 68.868 -0.023 0.000 0.871 115 T HN -0.007 nan 8.240 nan 0.000 0.454 116 L N 1.464 122.675 121.223 -0.020 0.000 2.017 116 L HA 0.029 4.369 4.340 0.000 0.000 0.208 116 L C 2.376 179.237 176.870 -0.015 0.000 1.073 116 L CA 1.729 56.558 54.840 -0.019 0.000 0.745 116 L CB -0.839 41.209 42.059 -0.020 0.000 0.894 116 L HN 0.183 nan 8.230 nan 0.000 0.432 117 K N -0.912 119.480 120.400 -0.013 0.000 2.002 117 K HA -0.155 4.165 4.320 0.000 0.000 0.209 117 K C 2.014 178.605 176.600 -0.015 0.000 1.048 117 K CA 1.400 57.680 56.287 -0.011 0.000 0.930 117 K CB -0.085 32.410 32.500 -0.009 0.000 0.714 117 K HN 0.274 nan 8.250 nan 0.000 0.438 118 A N 0.631 123.439 122.820 -0.019 0.000 1.902 118 A HA -0.141 4.179 4.320 0.000 0.000 0.217 118 A C 2.171 179.733 177.584 -0.037 0.000 1.181 118 A CA 2.085 54.103 52.037 -0.033 0.000 0.623 118 A CB -0.654 18.326 19.000 -0.034 0.000 0.818 118 A HN 0.381 nan 8.150 nan 0.000 0.443 119 S N -0.740 114.947 115.700 -0.022 0.000 2.356 119 S HA -0.193 4.277 4.470 0.000 0.000 0.223 119 S C 1.969 176.568 174.600 -0.000 0.000 1.032 119 S CA 1.454 59.647 58.200 -0.011 0.000 1.005 119 S CB -0.294 62.903 63.200 -0.005 0.000 0.867 119 S HN 0.749 nan 8.310 nan 0.000 0.449 120 E N 0.594 120.792 120.200 -0.003 0.000 2.077 120 E HA -0.232 4.118 4.350 0.000 0.000 0.193 120 E C 2.214 178.823 176.600 0.014 0.000 0.989 120 E CA 1.054 57.457 56.400 0.006 0.000 0.800 120 E CB -0.084 29.617 29.700 0.001 0.000 0.746 120 E HN 0.297 nan 8.360 nan 0.000 0.452 121 Q N 0.729 120.530 119.800 0.001 0.000 2.050 121 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 121 Q C 2.147 178.155 176.000 0.013 0.000 0.980 121 Q CA 1.463 57.268 55.803 0.004 0.000 0.840 121 Q CB -0.284 28.445 28.738 -0.014 0.000 0.898 121 Q HN 0.373 nan 8.270 nan 0.000 0.424 122 L N -0.387 120.818 121.223 -0.029 0.000 2.141 122 L HA -0.136 4.204 4.340 0.000 0.000 0.209 122 L C 2.262 179.223 176.870 0.152 0.000 1.094 122 L CA 0.683 55.493 54.840 -0.051 0.000 0.763 122 L CB -0.369 41.547 42.059 -0.238 0.000 0.908 122 L HN 0.262 nan 8.230 nan 0.000 0.437 123 L N -0.385 120.909 121.223 0.119 0.000 2.093 123 L HA -0.202 4.138 4.340 0.000 0.000 0.208 123 L C 2.613 179.567 176.870 0.140 0.000 1.085 123 L CA 1.180 56.114 54.840 0.155 0.000 0.755 123 L CB -0.397 41.719 42.059 0.095 0.000 0.904 123 L HN 0.328 nan 8.230 nan 0.000 0.435 124 E N 0.640 120.902 120.200 0.103 0.000 2.150 124 E HA -0.227 4.123 4.350 0.000 0.000 0.193 124 E C 1.409 178.077 176.600 0.113 0.000 0.985 124 E CA 1.014 57.466 56.400 0.086 0.000 0.814 124 E CB 0.147 29.883 29.700 0.059 0.000 0.752 124 E HN 0.513 nan 8.360 nan 0.000 0.466 125 E N -0.998 119.306 120.200 0.174 0.000 2.445 125 E HA 0.069 4.419 4.350 0.000 0.000 0.189 125 E C 0.693 177.430 176.600 0.228 0.000 1.069 125 E CA 0.284 56.821 56.400 0.228 0.000 0.871 125 E CB 0.429 30.323 29.700 0.323 0.000 0.991 125 E HN 0.485 nan 8.360 nan 0.000 0.481 126 G N 0.856 109.765 108.800 0.183 0.000 2.157 126 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 126 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 126 G C 0.012 174.928 174.900 0.026 0.000 0.979 126 G CA -0.240 44.900 45.100 0.067 0.000 0.650 126 G HN 0.179 nan 8.290 nan 0.000 0.529 127 F N 0.509 120.482 119.950 0.039 0.000 2.380 127 F HA 0.609 5.136 4.527 0.000 0.000 0.325 127 F C 1.118 176.934 175.800 0.026 0.000 1.136 127 F CA -1.087 56.928 58.000 0.025 0.000 1.171 127 F CB 0.540 39.558 39.000 0.029 0.000 1.230 127 F HN -0.118 nan 8.300 nan 0.000 0.554 128 I N 2.995 123.640 120.570 0.124 0.000 2.312 128 I HA 0.210 4.380 4.170 0.000 0.000 0.291 128 I C -0.370 175.840 176.117 0.155 0.000 1.031 128 I CA -0.390 60.819 61.300 -0.152 0.000 1.293 128 I CB 0.651 38.495 38.000 -0.261 0.000 1.403 128 I HN 0.117 nan 8.210 nan 0.000 0.484 129 V N 8.092 128.237 119.914 0.385 0.000 2.459 129 V HA 0.425 4.545 4.120 0.000 0.000 0.295 129 V C -0.232 175.978 176.094 0.194 0.000 1.029 129 V CA -0.641 61.807 62.300 0.246 0.000 0.874 129 V CB 2.048 33.985 31.823 0.189 0.000 0.985 129 V HN 0.370 nan 8.190 nan 0.000 0.438 130 L N 7.781 129.069 121.223 0.108 0.000 2.401 130 L HA 0.489 4.829 4.340 0.000 0.000 0.263 130 L C -2.400 174.504 176.870 0.057 0.000 1.004 130 L CA -1.264 53.623 54.840 0.079 0.000 0.881 130 L CB 1.884 43.979 42.059 0.060 0.000 1.219 130 L HN 0.435 nan 8.230 nan 0.000 0.441 131 P HA 0.104 nan 4.420 nan 0.000 0.285 131 P C -1.207 176.136 177.300 0.072 0.000 1.259 131 P CA -0.446 62.682 63.100 0.047 0.000 0.794 131 P CB 1.027 32.734 31.700 0.013 0.000 0.940 132 Y N 2.867 123.154 120.300 -0.022 0.000 2.335 132 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 132 Y C -0.002 175.886 175.900 -0.020 0.000 1.094 132 Y CA 0.477 58.563 58.100 -0.024 0.000 1.253 132 Y CB 0.793 39.236 38.460 -0.028 0.000 1.203 132 Y HN 0.442 nan 8.280 nan 0.000 0.508 133 T N 3.318 117.491 114.554 -0.635 0.000 2.754 133 T HA 0.557 4.907 4.350 0.000 0.000 0.296 133 T C -0.501 173.849 174.700 -0.583 0.000 1.205 133 T CA -0.162 61.614 62.100 -0.540 0.000 1.009 133 T CB 0.472 69.202 68.868 -0.230 0.000 1.368 133 T HN 0.856 nan 8.240 nan 0.000 0.509 134 S N 0.476 115.972 115.700 -0.340 0.000 2.598 134 S HA 0.336 4.806 4.470 0.000 0.000 0.267 134 S C 0.287 174.805 174.600 -0.136 0.000 1.189 134 S CA 0.242 58.310 58.200 -0.220 0.000 1.010 134 S CB 0.183 63.300 63.200 -0.138 0.000 1.084 134 S HN 0.810 nan 8.310 nan 0.000 0.541 135 D N -1.157 119.196 120.400 -0.079 0.000 2.395 135 D HA 0.140 4.780 4.640 0.000 0.000 0.226 135 D C -0.329 175.958 176.300 -0.022 0.000 1.146 135 D CA -0.414 53.560 54.000 -0.044 0.000 0.830 135 D CB -0.521 40.264 40.800 -0.026 0.000 0.958 135 D HN 0.467 nan 8.370 nan 0.000 0.501 136 D N 1.017 121.393 120.400 -0.039 0.000 2.346 136 D HA -0.037 4.603 4.640 0.000 0.000 0.260 136 D C 1.384 177.671 176.300 -0.021 0.000 1.252 136 D CA -0.174 53.810 54.000 -0.028 0.000 0.895 136 D CB 1.642 42.417 40.800 -0.042 0.000 1.097 136 D HN -0.138 nan 8.370 nan 0.000 0.489 137 V N 4.418 124.331 119.914 -0.002 0.000 2.255 137 V HA -0.256 3.864 4.120 0.000 0.000 0.247 137 V C 2.494 178.574 176.094 -0.024 0.000 1.051 137 V CA 1.299 63.601 62.300 0.004 0.000 1.018 137 V CB -0.409 31.418 31.823 0.008 0.000 0.641 137 V HN 0.557 nan 8.190 nan 0.000 0.445 138 V N -0.225 119.664 119.914 -0.042 0.000 2.515 138 V HA -0.197 3.923 4.120 0.000 0.000 0.250 138 V C 2.343 178.415 176.094 -0.037 0.000 1.058 138 V CA 1.713 63.987 62.300 -0.045 0.000 1.064 138 V CB -0.635 31.158 31.823 -0.051 0.000 0.675 138 V HN 0.516 nan 8.190 nan 0.000 0.461 139 L N 1.347 122.547 121.223 -0.038 0.000 2.042 139 L HA -0.107 4.233 4.340 0.000 0.000 0.210 139 L C 2.467 179.313 176.870 -0.041 0.000 1.076 139 L CA 2.354 57.169 54.840 -0.041 0.000 0.749 139 L CB -0.960 41.069 42.059 -0.050 0.000 0.893 139 L HN 0.212 nan 8.230 nan 0.000 0.432 140 A N -0.401 122.396 122.820 -0.038 0.000 1.908 140 A HA -0.264 4.056 4.320 0.000 0.000 0.218 140 A C 2.576 180.144 177.584 -0.026 0.000 1.181 140 A CA 1.907 53.924 52.037 -0.034 0.000 0.627 140 A CB -0.678 18.308 19.000 -0.024 0.000 0.818 140 A HN 0.533 nan 8.150 nan 0.000 0.445 141 R N -0.572 119.913 120.500 -0.024 0.000 2.090 141 R HA -0.108 4.232 4.340 0.000 0.000 0.228 141 R C 1.774 178.059 176.300 -0.025 0.000 1.110 141 R CA 1.276 57.363 56.100 -0.022 0.000 0.973 141 R CB -0.097 30.190 30.300 -0.023 0.000 0.869 141 R HN 0.281 nan 8.270 nan 0.000 0.440 142 K N 0.759 121.142 120.400 -0.028 0.000 2.097 142 K HA -0.138 4.182 4.320 0.000 0.000 0.206 142 K C 2.122 178.705 176.600 -0.027 0.000 1.049 142 K CA 1.081 57.351 56.287 -0.027 0.000 0.933 142 K CB -0.397 32.086 32.500 -0.028 0.000 0.717 142 K HN 0.277 nan 8.250 nan 0.000 0.442 143 L N 1.057 122.263 121.223 -0.030 0.000 2.027 143 L HA -0.163 4.177 4.340 0.000 0.000 0.206 143 L C 2.403 179.255 176.870 -0.031 0.000 1.074 143 L CA 1.272 56.095 54.840 -0.029 0.000 0.745 143 L CB -0.351 41.689 42.059 -0.031 0.000 0.898 143 L HN 0.238 nan 8.230 nan 0.000 0.433 144 E N 0.089 120.272 120.200 -0.029 0.000 2.085 144 E HA -0.252 4.098 4.350 0.000 0.000 0.194 144 E C 1.916 178.493 176.600 -0.039 0.000 0.994 144 E CA 1.292 57.672 56.400 -0.034 0.000 0.801 144 E CB -0.089 29.596 29.700 -0.024 0.000 0.743 144 E HN 0.533 nan 8.360 nan 0.000 0.453 145 E N 0.355 120.536 120.200 -0.031 0.000 2.472 145 E HA -0.116 4.234 4.350 0.000 0.000 0.200 145 E C 1.804 178.386 176.600 -0.030 0.000 1.046 145 E CA 0.286 56.669 56.400 -0.028 0.000 0.871 145 E CB 0.042 29.728 29.700 -0.023 0.000 0.806 145 E HN 0.293 nan 8.360 nan 0.000 0.533 146 L N -0.662 120.541 121.223 -0.033 0.000 2.492 146 L HA 0.083 4.424 4.340 0.000 0.000 0.223 146 L C 1.379 178.222 176.870 -0.044 0.000 1.132 146 L CA 0.530 55.352 54.840 -0.030 0.000 0.850 146 L CB 0.178 42.223 42.059 -0.024 0.000 0.966 146 L HN 0.295 nan 8.230 nan 0.000 0.454 147 G N 0.371 109.129 108.800 -0.070 0.000 2.138 147 G HA2 -0.219 3.741 3.960 0.000 0.000 0.193 147 G HA3 -0.219 3.741 3.960 0.000 0.000 0.193 147 G C 0.303 175.060 174.900 -0.239 0.000 0.998 147 G CA 0.008 45.034 45.100 -0.124 0.000 0.668 147 G HN 0.154 nan 8.290 nan 0.000 0.516 148 V N -2.616 117.198 119.914 -0.167 0.000 3.432 148 V HA 0.545 4.665 4.120 0.000 0.000 0.304 148 V C 1.373 177.297 176.094 -0.283 0.000 1.107 148 V CA 1.028 63.229 62.300 -0.166 0.000 1.153 148 V CB 0.550 32.356 31.823 -0.028 0.000 1.072 148 V HN 0.284 nan 8.190 nan 0.000 0.485 149 H N 1.278 120.373 119.070 0.043 0.000 2.575 149 H HA 0.760 5.316 4.556 -0.000 0.000 0.267 149 H C 0.566 175.922 175.328 0.046 0.000 0.966 149 H CA 0.852 56.930 56.048 0.049 0.000 1.165 149 H CB 0.490 30.291 29.762 0.065 0.000 1.433 149 H HN 1.120 nan 8.280 nan 0.000 0.544 150 A N 0.570 123.458 122.820 0.114 0.000 2.583 150 A HA 0.545 4.865 4.320 0.000 0.000 0.292 150 A C -1.097 176.514 177.584 0.044 0.000 1.045 150 A CA -0.855 51.227 52.037 0.075 0.000 0.672 150 A CB 0.683 19.733 19.000 0.083 0.000 1.283 150 A HN 0.218 nan 8.150 nan 0.000 0.419 154 G N 0.159 108.963 108.800 0.007 0.000 2.444 154 G HA2 0.480 4.440 3.960 0.000 0.000 0.268 154 G HA3 0.480 4.440 3.960 0.000 0.000 0.268 154 G C 0.827 175.755 174.900 0.046 0.000 1.203 154 G CA -0.069 45.113 45.100 0.137 0.000 0.835 154 G HN 0.654 nan 8.290 nan 0.000 0.543 155 A N 1.278 124.124 122.820 0.043 0.000 1.929 155 A HA 0.367 4.687 4.320 0.000 0.000 0.216 155 A C 1.618 179.213 177.584 0.019 0.000 1.176 155 A CA 1.787 53.831 52.037 0.011 0.000 0.628 155 A CB -0.318 18.688 19.000 0.009 0.000 0.816 155 A HN 1.668 nan 8.150 nan 0.000 0.444 156 S N -3.153 112.571 115.700 0.039 0.000 2.661 156 S HA 0.568 5.038 4.470 0.000 0.000 0.268 156 S C -3.413 171.222 174.600 0.059 0.000 1.162 156 S CA -1.446 56.776 58.200 0.037 0.000 0.817 156 S CB 0.614 63.831 63.200 0.027 0.000 1.141 156 S HN -0.058 nan 8.310 nan 0.000 0.477 157 P HA 0.272 nan 4.420 nan 0.000 0.267 157 P C -0.444 176.880 177.300 0.041 0.000 1.200 157 P CA -0.185 62.952 63.100 0.062 0.000 0.772 157 P CB 0.042 31.764 31.700 0.037 0.000 0.855 158 I N 1.869 122.460 120.570 0.036 0.000 2.826 158 I HA -0.079 4.091 4.170 0.000 0.000 0.295 158 I C 1.668 177.765 176.117 -0.033 0.000 1.213 158 I CA 1.278 62.560 61.300 -0.029 0.000 1.436 158 I CB -0.707 37.244 38.000 -0.083 0.000 1.348 158 I HN 0.743 nan 8.210 nan 0.000 0.570 159 G N 4.043 112.815 108.800 -0.047 0.000 2.166 159 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 159 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 159 G C 1.065 175.947 174.900 -0.030 0.000 0.986 159 G CA 0.783 45.855 45.100 -0.047 0.000 0.683 159 G HN 0.811 nan 8.290 nan 0.000 0.527 160 S N -0.634 115.056 115.700 -0.017 0.000 2.436 160 S HA 0.330 4.800 4.470 0.000 0.000 0.228 160 S C 2.477 177.071 174.600 -0.009 0.000 1.014 160 S CA 1.540 59.735 58.200 -0.009 0.000 0.950 160 S CB -0.234 62.968 63.200 0.003 0.000 0.784 160 S HN 2.352 nan 8.310 nan 0.000 0.504 161 G N 1.064 109.857 108.800 -0.011 0.000 2.175 161 G HA2 -0.295 3.665 3.960 0.000 0.000 0.265 161 G HA3 -0.295 3.665 3.960 0.000 0.000 0.265 161 G C 0.839 175.740 174.900 0.001 0.000 0.979 161 G CA 0.632 45.726 45.100 -0.010 0.000 0.663 161 G HN 0.541 nan 8.290 nan 0.000 0.533 162 Q N -0.171 119.633 119.800 0.007 0.000 2.311 162 Q HA 0.287 4.627 4.340 0.000 0.000 0.203 162 Q C 1.910 177.927 176.000 0.028 0.000 0.954 162 Q CA 1.419 57.232 55.803 0.015 0.000 0.885 162 Q CB 0.023 28.771 28.738 0.016 0.000 0.963 162 Q HN 1.782 nan 8.270 nan 0.000 0.471 163 G N 1.536 110.353 108.800 0.029 0.000 2.584 163 G HA2 -0.297 3.663 3.960 0.000 0.000 0.229 163 G HA3 -0.297 3.663 3.960 0.000 0.000 0.229 163 G C -0.450 174.478 174.900 0.048 0.000 1.320 163 G CA -0.219 44.909 45.100 0.047 0.000 0.891 163 G HN 0.331 nan 8.290 nan 0.000 0.573 164 I N 1.434 122.046 120.570 0.070 0.000 2.363 164 I HA 0.457 4.628 4.170 0.000 0.000 0.292 164 I C 1.400 177.548 176.117 0.050 0.000 1.075 164 I CA -0.246 61.073 61.300 0.031 0.000 1.333 164 I CB 0.272 38.245 38.000 -0.046 0.000 1.415 164 I HN 0.529 nan 8.210 nan 0.000 0.502 165 L N 6.241 127.480 121.223 0.027 0.000 2.270 165 L HA 0.182 4.522 4.340 0.000 0.000 0.210 165 L C 0.682 177.566 176.870 0.024 0.000 1.104 165 L CA 0.334 55.193 54.840 0.030 0.000 0.804 165 L CB -0.313 41.759 42.059 0.022 0.000 0.937 165 L HN 0.653 nan 8.230 nan 0.000 0.450 166 N N -0.138 118.564 118.700 0.002 0.000 2.790 166 N HA 0.153 4.893 4.740 0.000 0.000 0.256 166 N C -1.945 173.537 175.510 -0.046 0.000 1.409 166 N CA -1.570 51.477 53.050 -0.005 0.000 0.799 166 N CB 1.094 39.584 38.487 0.004 0.000 1.170 166 N HN -0.125 nan 8.380 nan 0.000 0.507 167 P HA -0.160 nan 4.420 nan 0.000 0.218 167 P C 1.614 178.813 177.300 -0.170 0.000 1.148 167 P CA 0.450 63.451 63.100 -0.165 0.000 0.822 167 P CB 0.766 32.391 31.700 -0.125 0.000 0.784 168 L N 0.729 121.875 121.223 -0.129 0.000 1.994 168 L HA -0.137 4.203 4.340 0.000 0.000 0.208 168 L C 2.002 178.718 176.870 -0.257 0.000 1.071 168 L CA 2.088 56.786 54.840 -0.237 0.000 0.745 168 L CB -1.760 40.225 42.059 -0.124 0.000 0.892 168 L HN -0.173 nan 8.230 nan 0.000 0.431 169 N N -0.530 118.156 118.700 -0.023 0.000 2.104 169 N HA -0.208 4.532 4.740 0.000 0.000 0.190 169 N C 1.714 177.245 175.510 0.036 0.000 1.024 169 N CA 1.627 54.748 53.050 0.118 0.000 0.853 169 N CB -0.615 37.923 38.487 0.086 0.000 1.008 169 N HN 0.337 nan 8.380 nan 0.000 0.424 170 L N 0.578 121.766 121.223 -0.059 0.000 2.042 170 L HA -0.064 4.276 4.340 0.000 0.000 0.210 170 L C 1.974 178.781 176.870 -0.105 0.000 1.076 170 L CA 1.582 56.371 54.840 -0.085 0.000 0.749 170 L CB -0.925 41.048 42.059 -0.142 0.000 0.893 170 L HN 0.036 nan 8.230 nan 0.000 0.432 171 S N -0.761 114.826 115.700 -0.188 0.000 2.370 171 S HA -0.149 4.321 4.470 0.000 0.000 0.226 171 S C 1.738 176.259 174.600 -0.132 0.000 1.033 171 S CA 1.571 59.641 58.200 -0.217 0.000 1.011 171 S CB -0.491 62.503 63.200 -0.344 0.000 0.852 171 S HN 0.459 nan 8.310 nan 0.000 0.457 172 F N 1.424 121.357 119.950 -0.027 0.000 2.171 172 F HA 0.031 4.558 4.527 0.000 0.000 0.300 172 F C 2.028 177.813 175.800 -0.025 0.000 1.090 172 F CA 0.229 58.217 58.000 -0.020 0.000 1.293 172 F CB -0.748 38.241 39.000 -0.019 0.000 1.013 172 F HN 0.170 nan 8.300 nan 0.000 0.486 173 I N 0.487 121.149 120.570 0.153 0.000 2.179 173 I HA -0.288 3.882 4.170 0.000 0.000 0.242 173 I C 2.414 178.551 176.117 0.034 0.000 1.088 173 I CA 1.389 62.730 61.300 0.067 0.000 1.357 173 I CB -0.522 37.493 38.000 0.024 0.000 1.051 173 I HN 0.112 nan 8.210 nan 0.000 0.409 174 I N -1.167 119.407 120.570 0.006 0.000 2.315 174 I HA -0.189 3.981 4.170 0.000 0.000 0.248 174 I C 2.055 178.182 176.117 0.017 0.000 1.117 174 I CA 1.586 62.877 61.300 -0.014 0.000 1.404 174 I CB -0.777 37.184 38.000 -0.064 0.000 1.071 174 I HN 0.192 nan 8.210 nan 0.000 0.419 175 E N 1.217 121.443 120.200 0.043 0.000 2.208 175 E HA -0.211 4.139 4.350 0.000 0.000 0.193 175 E C 2.252 178.893 176.600 0.069 0.000 0.988 175 E CA 1.317 57.757 56.400 0.066 0.000 0.828 175 E CB 0.001 29.754 29.700 0.088 0.000 0.763 175 E HN 0.752 nan 8.360 nan 0.000 0.478 176 Q N 0.029 119.872 119.800 0.070 0.000 2.402 176 Q HA 0.215 4.555 4.340 0.000 0.000 0.206 176 Q C 0.570 176.588 176.000 0.030 0.000 0.919 176 Q CA 0.204 56.036 55.803 0.049 0.000 0.923 176 Q CB 0.245 29.010 28.738 0.045 0.000 1.048 176 Q HN 0.018 nan 8.270 nan 0.000 0.515 177 A N 1.567 124.404 122.820 0.027 0.000 2.498 177 A HA 0.098 4.418 4.320 0.000 0.000 0.239 177 A C 0.322 177.917 177.584 0.019 0.000 1.068 177 A CA -0.023 52.025 52.037 0.017 0.000 0.766 177 A CB 0.404 19.411 19.000 0.012 0.000 1.003 177 A HN 0.348 nan 8.150 nan 0.000 0.497 178 K N 0.482 120.890 120.400 0.014 0.000 2.374 178 K HA 0.256 4.576 4.320 0.000 0.000 0.202 178 K C -0.174 176.437 176.600 0.019 0.000 1.040 178 K CA 0.360 56.656 56.287 0.016 0.000 1.085 178 K CB 0.563 33.068 32.500 0.009 0.000 0.873 178 K HN 0.700 nan 8.250 nan 0.000 0.539 179 V N -1.866 118.059 119.914 0.019 0.000 3.141 179 V HA 0.567 4.687 4.120 0.000 0.000 0.312 179 V C -2.976 173.139 176.094 0.034 0.000 1.157 179 V CA -3.124 59.195 62.300 0.031 0.000 1.041 179 V CB 1.554 33.392 31.823 0.025 0.000 1.071 179 V HN -0.182 nan 8.190 nan 0.000 0.441 180 P HA 0.294 nan 4.420 nan 0.000 0.266 180 P C -0.859 176.454 177.300 0.022 0.000 1.195 180 P CA 0.080 63.203 63.100 0.040 0.000 0.768 180 P CB 0.658 32.397 31.700 0.064 0.000 0.838 181 V N 5.106 125.021 119.914 0.000 0.000 2.409 181 V HA 0.417 4.537 4.120 0.000 0.000 0.291 181 V C 0.124 176.205 176.094 -0.022 0.000 1.020 181 V CA -0.482 61.810 62.300 -0.013 0.000 0.848 181 V CB 1.370 33.175 31.823 -0.029 0.000 0.990 181 V HN 0.484 nan 8.190 nan 0.000 0.430 182 I N 5.599 126.162 120.570 -0.011 0.000 2.410 182 I HA 0.504 4.674 4.170 0.000 0.000 0.286 182 I C -0.467 175.646 176.117 -0.007 0.000 1.009 182 I CA -0.654 60.637 61.300 -0.015 0.000 1.111 182 I CB 1.710 39.703 38.000 -0.012 0.000 1.262 182 I HN 0.355 nan 8.210 nan 0.000 0.443 183 V N 6.781 126.683 119.914 -0.020 0.000 2.485 183 V HA 0.087 4.207 4.120 0.000 0.000 0.287 183 V C 0.042 176.144 176.094 0.014 0.000 1.022 183 V CA 0.266 62.561 62.300 -0.009 0.000 1.067 183 V CB 0.701 32.504 31.823 -0.033 0.000 0.967 183 V HN 0.650 nan 8.190 nan 0.000 0.479 184 D N 4.658 125.092 120.400 0.057 0.000 2.425 184 D HA 0.621 5.261 4.640 0.000 0.000 0.240 184 D C 0.088 176.425 176.300 0.061 0.000 1.080 184 D CA 0.834 54.873 54.000 0.065 0.000 0.836 184 D CB 1.508 42.386 40.800 0.131 0.000 1.125 184 D HN 1.031 nan 8.370 nan 0.000 0.525 185 A N 2.320 125.136 122.820 -0.006 0.000 6.861 185 A HA 0.251 4.571 4.320 0.000 0.000 0.278 185 A C 1.365 178.955 177.584 0.010 0.000 2.084 185 A CA 1.113 53.135 52.037 -0.027 0.000 0.701 185 A CB -1.585 17.360 19.000 -0.092 0.000 1.283 185 A HN 1.823 nan 8.150 nan 0.000 0.398 186 G N -2.075 106.723 108.800 -0.004 0.000 2.199 186 G HA2 -0.109 3.851 3.960 0.000 0.000 0.254 186 G HA3 -0.109 3.851 3.960 0.000 0.000 0.254 186 G C 0.250 175.154 174.900 0.006 0.000 0.982 186 G CA 0.499 45.605 45.100 0.010 0.000 0.632 186 G HN 1.868 nan 8.290 nan 0.000 0.529 187 I N 1.504 122.073 120.570 -0.001 0.000 2.588 187 I HA 0.428 4.598 4.170 0.000 0.000 0.283 187 I C 1.654 177.767 176.117 -0.006 0.000 1.119 187 I CA 1.206 62.508 61.300 0.003 0.000 1.419 187 I CB 0.899 38.899 38.000 -0.000 0.000 1.394 187 I HN 0.140 nan 8.210 nan 0.000 0.562 188 G N 4.193 112.994 108.800 0.002 0.000 2.739 188 G HA2 0.197 4.157 3.960 0.000 0.000 0.200 188 G HA3 0.197 4.157 3.960 0.000 0.000 0.200 188 G C 0.218 175.115 174.900 -0.004 0.000 1.069 188 G CA 0.567 45.664 45.100 -0.005 0.000 0.768 188 G HN 0.658 nan 8.290 nan 0.000 0.565 189 S N -1.369 114.335 115.700 0.006 0.000 2.643 189 S HA 0.535 5.005 4.470 0.000 0.000 0.270 189 S C -2.692 171.917 174.600 0.016 0.000 1.166 189 S CA -0.796 57.408 58.200 0.007 0.000 0.815 189 S CB 1.624 64.827 63.200 0.004 0.000 1.139 189 S HN -0.159 nan 8.310 nan 0.000 0.472 190 P HA -0.189 nan 4.420 nan 0.000 0.217 190 P C 1.380 178.698 177.300 0.030 0.000 1.151 190 P CA 1.967 65.080 63.100 0.022 0.000 0.849 190 P CB -0.127 31.584 31.700 0.018 0.000 0.787 191 K N -0.625 119.789 120.400 0.023 0.000 2.103 191 K HA -0.189 4.131 4.320 0.000 0.000 0.207 191 K C 1.268 177.907 176.600 0.066 0.000 1.048 191 K CA 1.915 58.216 56.287 0.024 0.000 0.930 191 K CB -0.865 31.634 32.500 -0.003 0.000 0.716 191 K HN 0.105 nan 8.250 nan 0.000 0.444 192 D N 1.471 121.914 120.400 0.072 0.000 2.123 192 D HA -0.064 4.576 4.640 0.000 0.000 0.200 192 D C 2.124 178.483 176.300 0.099 0.000 0.976 192 D CA 1.486 55.552 54.000 0.110 0.000 0.831 192 D CB -0.221 40.621 40.800 0.070 0.000 0.974 192 D HN 0.418 nan 8.370 nan 0.000 0.469 193 A N 1.380 124.237 122.820 0.061 0.000 1.898 193 A HA 0.000 4.320 4.320 0.000 0.000 0.216 193 A C 2.344 179.963 177.584 0.058 0.000 1.181 193 A CA 2.051 54.114 52.037 0.043 0.000 0.620 193 A CB -0.667 18.351 19.000 0.029 0.000 0.819 193 A HN 0.229 nan 8.150 nan 0.000 0.442 194 A N -1.426 121.439 122.820 0.075 0.000 1.902 194 A HA -0.126 4.195 4.320 0.000 0.000 0.217 194 A C 2.167 179.839 177.584 0.147 0.000 1.181 194 A CA 1.719 53.808 52.037 0.087 0.000 0.623 194 A CB -0.820 18.222 19.000 0.070 0.000 0.818 194 A HN 0.632 nan 8.150 nan 0.000 0.443 195 Y N 0.885 121.185 120.300 -0.000 0.000 2.145 195 Y HA 0.087 4.637 4.550 0.000 0.000 0.286 195 Y C 1.835 177.724 175.900 -0.018 0.000 1.145 195 Y CA 0.171 58.269 58.100 -0.004 0.000 1.148 195 Y CB -1.176 37.281 38.460 -0.005 0.000 0.981 195 Y HN 0.394 nan 8.280 nan 0.000 0.507 199 L N 0.367 121.562 121.223 -0.046 0.000 2.478 199 L HA 0.182 4.522 4.340 0.000 0.000 0.223 199 L C 1.302 178.043 176.870 -0.216 0.000 1.140 199 L CA 1.190 55.962 54.840 -0.113 0.000 0.842 199 L CB 0.225 42.134 42.059 -0.249 0.000 0.953 199 L HN 0.431 nan 8.230 nan 0.000 0.452 200 G N -0.472 108.013 108.800 -0.524 0.000 2.154 200 G HA2 -0.174 3.786 3.960 0.000 0.000 0.186 200 G HA3 -0.174 3.786 3.960 0.000 0.000 0.186 200 G C 0.337 174.922 174.900 -0.525 0.000 1.000 200 G CA -0.194 44.314 45.100 -0.986 0.000 0.664 200 G HN 0.424 nan 8.290 nan 0.000 0.513 201 A N 0.108 122.727 122.820 -0.334 0.000 2.466 201 A HA 0.523 4.843 4.320 0.000 0.000 0.238 201 A C 1.143 178.626 177.584 -0.168 0.000 1.074 201 A CA 0.826 52.747 52.037 -0.193 0.000 0.774 201 A CB 0.297 19.216 19.000 -0.136 0.000 1.015 201 A HN 0.251 nan 8.150 nan 0.000 0.498 202 D N 0.570 120.915 120.400 -0.092 0.000 2.333 202 D HA 0.228 4.868 4.640 0.000 0.000 0.208 202 D C 0.821 177.109 176.300 -0.020 0.000 0.984 202 D CA 1.472 55.447 54.000 -0.043 0.000 0.873 202 D CB 0.456 41.254 40.800 -0.003 0.000 0.935 202 D HN 0.739 nan 8.370 nan 0.000 0.521 203 G N -0.351 108.429 108.800 -0.032 0.000 2.495 203 G HA2 0.431 4.391 3.960 0.000 0.000 0.294 203 G HA3 0.431 4.391 3.960 0.000 0.000 0.294 203 G C -1.875 173.008 174.900 -0.027 0.000 1.397 203 G CA -0.460 44.627 45.100 -0.021 0.000 0.790 203 G HN -0.045 nan 8.290 nan 0.000 0.486 204 V N 0.179 120.081 119.914 -0.021 0.000 2.760 204 V HA 0.662 4.782 4.120 0.000 0.000 0.309 204 V C -0.720 175.362 176.094 -0.020 0.000 1.077 204 V CA -0.693 61.596 62.300 -0.018 0.000 0.910 204 V CB 1.887 33.704 31.823 -0.010 0.000 1.008 204 V HN 0.816 nan 8.190 nan 0.000 0.424 205 L N 6.183 127.394 121.223 -0.020 0.000 2.333 205 L HA 0.816 5.157 4.340 0.000 0.000 0.280 205 L C -1.374 175.477 176.870 -0.031 0.000 1.004 205 L CA -0.473 54.349 54.840 -0.030 0.000 0.820 205 L CB 1.345 43.382 42.059 -0.036 0.000 1.247 205 L HN 0.690 nan 8.230 nan 0.000 0.416 206 L N 2.916 124.121 121.223 -0.031 0.000 2.359 206 L HA 0.731 5.072 4.340 0.000 0.000 0.256 206 L C -0.385 176.456 176.870 -0.050 0.000 1.026 206 L CA -0.524 54.293 54.840 -0.039 0.000 0.828 206 L CB 1.717 43.761 42.059 -0.025 0.000 1.406 206 L HN 0.637 nan 8.230 nan 0.000 0.413 207 N N -0.746 117.906 118.700 -0.079 0.000 3.341 207 N HA -0.014 4.726 4.740 0.000 0.000 0.254 207 N C 1.068 176.471 175.510 -0.178 0.000 1.221 207 N CA 0.595 53.575 53.050 -0.116 0.000 1.272 207 N CB -0.117 38.294 38.487 -0.127 0.000 1.030 207 N HN 0.747 nan 8.380 nan 0.000 0.979 208 T N -0.383 114.068 114.554 -0.172 0.000 2.929 208 T HA 0.130 4.481 4.350 0.000 0.000 0.271 208 T C 2.116 176.724 174.700 -0.153 0.000 1.085 208 T CA 1.140 63.126 62.100 -0.190 0.000 1.125 208 T CB -0.465 68.311 68.868 -0.152 0.000 0.874 208 T HN 0.435 nan 8.240 nan 0.000 0.494 209 A N 0.731 123.486 122.820 -0.107 0.000 2.019 209 A HA 0.106 4.426 4.320 0.000 0.000 0.219 209 A C 2.460 179.998 177.584 -0.077 0.000 1.164 209 A CA 1.465 53.457 52.037 -0.074 0.000 0.644 209 A CB -0.695 18.278 19.000 -0.046 0.000 0.805 209 A HN 0.462 nan 8.150 nan 0.000 0.449 210 V N -0.318 119.534 119.914 -0.102 0.000 2.521 210 V HA -0.093 4.027 4.120 0.000 0.000 0.239 210 V C 2.808 178.790 176.094 -0.187 0.000 1.053 210 V CA 1.715 63.967 62.300 -0.079 0.000 1.073 210 V CB -0.328 31.494 31.823 -0.003 0.000 0.746 210 V HN 0.729 nan 8.190 nan 0.000 0.476 211 S N 1.177 116.607 115.700 -0.450 0.000 2.423 211 S HA -0.055 4.415 4.470 0.000 0.000 0.231 211 S C 1.827 176.190 174.600 -0.395 0.000 1.014 211 S CA 1.389 59.100 58.200 -0.815 0.000 0.965 211 S CB -0.497 61.984 63.200 -1.198 0.000 0.785 211 S HN 0.552 nan 8.310 nan 0.000 0.495 212 G N 0.700 109.347 108.800 -0.256 0.000 3.042 212 G HA2 0.541 4.501 3.960 0.000 0.000 0.212 212 G HA3 0.541 4.501 3.960 0.000 0.000 0.212 212 G C 0.425 175.263 174.900 -0.103 0.000 1.166 212 G CA 0.129 45.132 45.100 -0.162 0.000 0.767 212 G HN 0.792 nan 8.290 nan 0.000 0.546 213 A N 0.432 123.198 122.820 -0.089 0.000 2.346 213 A HA 0.388 4.708 4.320 0.000 0.000 0.252 213 A C 1.175 178.739 177.584 -0.034 0.000 1.089 213 A CA -0.068 51.940 52.037 -0.049 0.000 0.797 213 A CB 0.477 19.459 19.000 -0.031 0.000 1.047 213 A HN 0.120 nan 8.150 nan 0.000 0.494 214 D N -0.282 120.106 120.400 -0.021 0.000 2.178 214 D HA -0.071 4.570 4.640 0.000 0.000 0.201 214 D C -0.121 176.178 176.300 -0.001 0.000 0.980 214 D CA 1.555 55.547 54.000 -0.013 0.000 0.842 214 D CB 0.212 41.006 40.800 -0.010 0.000 0.948 214 D HN 0.548 nan 8.370 nan 0.000 0.472 215 D N -0.943 119.459 120.400 0.005 0.000 2.412 215 D HA 0.161 4.801 4.640 0.000 0.000 0.276 215 D C -1.959 174.361 176.300 0.033 0.000 1.196 215 D CA -2.068 51.943 54.000 0.019 0.000 0.905 215 D CB 1.571 42.380 40.800 0.016 0.000 1.081 215 D HN -0.194 nan 8.370 nan 0.000 0.502 216 P HA -0.156 nan 4.420 nan 0.000 0.216 216 P C 1.652 179.026 177.300 0.124 0.000 1.153 216 P CA 0.622 63.787 63.100 0.108 0.000 0.858 216 P CB 0.552 32.379 31.700 0.211 0.000 0.789 217 V N -0.269 119.700 119.914 0.092 0.000 2.295 217 V HA -0.204 3.916 4.120 0.000 0.000 0.246 217 V C 1.669 177.792 176.094 0.049 0.000 1.049 217 V CA 1.308 63.645 62.300 0.062 0.000 1.024 217 V CB -0.947 30.898 31.823 0.038 0.000 0.648 217 V HN 0.174 nan 8.190 nan 0.000 0.447 221 R N 0.853 121.377 120.500 0.040 0.000 2.081 221 R HA 0.124 4.464 4.340 0.000 0.000 0.235 221 R C 1.397 177.716 176.300 0.031 0.000 1.131 221 R CA 1.254 57.375 56.100 0.034 0.000 0.960 221 R CB -0.316 30.002 30.300 0.030 0.000 0.856 221 R HN 0.663 nan 8.270 nan 0.000 0.436 225 L N 1.846 123.089 121.223 0.032 0.000 2.083 225 L HA -0.025 4.315 4.340 0.000 0.000 0.209 225 L C 2.640 179.529 176.870 0.032 0.000 1.083 225 L CA 1.727 56.586 54.840 0.031 0.000 0.752 225 L CB -0.476 41.599 42.059 0.027 0.000 0.899 225 L HN 0.320 nan 8.230 nan 0.000 0.433 226 A N -0.125 122.713 122.820 0.031 0.000 1.877 226 A HA -0.136 4.184 4.320 0.000 0.000 0.216 226 A C 2.345 179.952 177.584 0.038 0.000 1.186 226 A CA 1.710 53.767 52.037 0.033 0.000 0.620 226 A CB -0.810 18.209 19.000 0.031 0.000 0.822 226 A HN 0.172 nan 8.150 nan 0.000 0.443 227 V N 0.283 120.218 119.914 0.035 0.000 2.407 227 V HA -0.264 3.856 4.120 0.000 0.000 0.248 227 V C 2.408 178.526 176.094 0.040 0.000 1.055 227 V CA 2.267 64.587 62.300 0.033 0.000 1.049 227 V CB -0.858 30.982 31.823 0.028 0.000 0.662 227 V HN 0.637 nan 8.190 nan 0.000 0.455 228 E N 0.411 120.636 120.200 0.042 0.000 2.047 228 E HA -0.177 4.173 4.350 0.000 0.000 0.191 228 E C 2.371 179.001 176.600 0.050 0.000 0.987 228 E CA 1.292 57.720 56.400 0.046 0.000 0.799 228 E CB -0.358 29.367 29.700 0.042 0.000 0.752 228 E HN 0.590 nan 8.360 nan 0.000 0.449 229 A N 1.410 124.258 122.820 0.046 0.000 1.877 229 A HA -0.126 4.194 4.320 0.000 0.000 0.216 229 A C 2.465 180.086 177.584 0.061 0.000 1.186 229 A CA 1.819 53.884 52.037 0.048 0.000 0.620 229 A CB -1.269 17.755 19.000 0.039 0.000 0.822 229 A HN 0.362 nan 8.150 nan 0.000 0.443 230 G N -0.510 108.328 108.800 0.064 0.000 2.440 230 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 230 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 230 G C 1.716 176.679 174.900 0.104 0.000 1.154 230 G CA 1.367 46.516 45.100 0.081 0.000 0.767 230 G HN 0.530 nan 8.290 nan 0.000 0.552 231 R N -0.072 120.482 120.500 0.089 0.000 2.075 231 R HA 0.056 4.396 4.340 0.000 0.000 0.232 231 R C 2.423 178.814 176.300 0.152 0.000 1.126 231 R CA 0.964 57.136 56.100 0.121 0.000 0.963 231 R CB -0.871 29.481 30.300 0.086 0.000 0.858 231 R HN 0.293 nan 8.270 nan 0.000 0.435 232 L N 0.250 121.534 121.223 0.102 0.000 2.042 232 L HA -0.089 4.251 4.340 0.000 0.000 0.210 232 L C 2.479 179.398 176.870 0.081 0.000 1.076 232 L CA 2.188 57.076 54.840 0.081 0.000 0.749 232 L CB -1.253 40.840 42.059 0.056 0.000 0.893 232 L HN 0.273 nan 8.230 nan 0.000 0.432 233 S N -1.649 114.107 115.700 0.094 0.000 2.356 233 S HA -0.279 4.191 4.470 0.000 0.000 0.223 233 S C 2.163 176.829 174.600 0.109 0.000 1.032 233 S CA 1.150 59.402 58.200 0.087 0.000 1.005 233 S CB -0.477 62.779 63.200 0.092 0.000 0.867 233 S HN 0.494 nan 8.310 nan 0.000 0.449 234 Y N 2.087 122.405 120.300 0.030 0.000 2.114 234 Y HA -0.146 4.404 4.550 -0.000 0.000 0.282 234 Y C 2.106 178.018 175.900 0.021 0.000 1.165 234 Y CA 2.352 60.468 58.100 0.026 0.000 1.148 234 Y CB -0.591 37.884 38.460 0.026 0.000 0.972 234 Y HN 0.427 nan 8.280 nan 0.000 0.504 235 E N -0.385 119.802 120.200 -0.022 0.000 2.152 235 E HA -0.095 4.255 4.350 0.000 0.000 0.192 235 E C 2.197 178.740 176.600 -0.094 0.000 0.983 235 E CA 0.782 57.119 56.400 -0.104 0.000 0.818 235 E CB -0.276 29.433 29.700 0.015 0.000 0.758 235 E HN 0.528 nan 8.360 nan 0.000 0.467 236 A N 0.899 123.695 122.820 -0.041 0.000 2.168 236 A HA 0.178 4.498 4.320 0.000 0.000 0.215 236 A C 1.342 178.899 177.584 -0.045 0.000 1.152 236 A CA 0.763 52.782 52.037 -0.031 0.000 0.716 236 A CB -0.462 18.537 19.000 -0.002 0.000 0.794 236 A HN 0.266 nan 8.150 nan 0.000 0.465 237 G N 0.587 109.343 108.800 -0.074 0.000 2.636 237 G HA2 -0.204 3.756 3.960 0.000 0.000 0.261 237 G HA3 -0.204 3.756 3.960 0.000 0.000 0.261 237 G C -0.073 174.809 174.900 -0.030 0.000 1.018 237 G CA 0.039 45.099 45.100 -0.067 0.000 1.308 237 G HN 1.201 nan 8.290 nan 0.000 0.514 238 R N 1.713 122.206 120.500 -0.012 0.000 2.738 238 R HA 0.565 4.905 4.340 0.000 0.000 0.268 238 R C 1.458 177.757 176.300 -0.001 0.000 1.062 238 R CA -0.141 55.962 56.100 0.005 0.000 1.158 238 R CB 0.656 30.971 30.300 0.026 0.000 1.046 238 R HN 1.056 nan 8.270 nan 0.000 0.493 239 I N -0.990 119.580 120.570 -0.000 0.000 2.779 239 I HA 0.298 4.468 4.170 0.000 0.000 0.285 239 I C -1.889 174.225 176.117 -0.004 0.000 1.134 239 I CA -2.271 59.026 61.300 -0.005 0.000 1.398 239 I CB 0.268 38.265 38.000 -0.005 0.000 1.404 239 I HN 0.598 nan 8.210 nan 0.000 0.587 240 P HA 0.240 nan 4.420 nan 0.000 0.276 240 P C -0.929 176.361 177.300 -0.016 0.000 1.261 240 P CA -0.541 62.551 63.100 -0.013 0.000 0.800 240 P CB 0.967 32.654 31.700 -0.021 0.000 1.066 241 L N 0.938 122.152 121.223 -0.014 0.000 2.319 241 L HA 0.255 4.595 4.340 0.000 0.000 0.280 241 L C 1.198 178.034 176.870 -0.058 0.000 1.099 241 L CA 0.105 54.937 54.840 -0.013 0.000 0.828 241 L CB -0.286 41.776 42.059 0.006 0.000 1.150 241 L HN 0.379 nan 8.230 nan 0.000 0.442 242 K N 2.398 122.740 120.400 -0.097 0.000 2.382 242 K HA 0.096 4.416 4.320 0.000 0.000 0.275 242 K C -0.309 176.075 176.600 -0.359 0.000 1.009 242 K CA -0.343 55.787 56.287 -0.262 0.000 0.970 242 K CB 0.553 32.828 32.500 -0.375 0.000 0.934 242 K HN 0.466 nan 8.250 nan 0.000 0.479 243 Q N 3.296 122.878 119.800 -0.362 0.000 2.290 243 Q HA 0.169 4.509 4.340 0.000 0.000 0.259 243 Q C -1.074 174.713 176.000 -0.355 0.000 0.941 243 Q CA 0.141 55.797 55.803 -0.245 0.000 0.912 243 Q CB 0.954 29.626 28.738 -0.110 0.000 1.244 243 Q HN 0.683 nan 8.270 nan 0.000 0.441 244 Y N 1.551 121.851 120.300 0.001 0.000 2.481 244 Y HA 0.309 4.860 4.550 0.000 0.000 0.258 244 Y C 1.486 177.387 175.900 0.001 0.000 1.103 244 Y CA 0.166 58.266 58.100 0.001 0.000 1.287 244 Y CB 0.897 39.357 38.460 -0.000 0.000 1.108 244 Y HN 0.882 nan 8.280 nan 0.000 0.529 245 G N 1.889 110.763 108.800 0.125 0.000 2.225 245 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 245 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 245 G C 0.181 175.128 174.900 0.078 0.000 1.060 245 G CA 0.417 45.563 45.100 0.077 0.000 0.833 245 G HN 0.437 nan 8.290 nan 0.000 0.498 246 T N -3.648 110.961 114.554 0.092 0.000 2.912 246 T HA 0.769 5.119 4.350 0.000 0.000 0.280 246 T C 1.700 176.424 174.700 0.040 0.000 0.989 246 T CA 0.320 62.454 62.100 0.057 0.000 0.995 246 T CB 1.839 70.732 68.868 0.042 0.000 1.077 246 T HN 1.379 nan 8.240 nan 0.000 0.531 247 A N 0.923 123.757 122.820 0.024 0.000 2.070 247 A HA 0.008 4.328 4.320 0.000 0.000 0.220 247 A C 2.382 179.978 177.584 0.020 0.000 1.159 247 A CA 1.571 53.619 52.037 0.019 0.000 0.656 247 A CB -1.323 17.684 19.000 0.012 0.000 0.800 247 A HN 1.153 nan 8.150 nan 0.000 0.453 248 S N -1.196 114.516 115.700 0.020 0.000 2.607 248 S HA 0.117 4.587 4.470 0.000 0.000 0.224 248 S C 0.531 175.149 174.600 0.030 0.000 0.969 248 S CA 0.640 58.852 58.200 0.020 0.000 0.927 248 S CB -0.166 63.041 63.200 0.012 0.000 0.772 248 S HN 0.237 nan 8.310 nan 0.000 0.533 249 S N 3.030 118.752 115.700 0.038 0.000 2.112 249 S HA 0.450 4.920 4.470 0.000 0.000 0.151 249 S C -2.422 172.198 174.600 0.033 0.000 1.723 249 S CA -0.998 57.227 58.200 0.041 0.000 1.263 249 S CB 0.752 63.987 63.200 0.058 0.000 1.194 249 S HN 0.358 nan 8.310 nan 0.000 0.419 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.114 63.100 0.023 0.000 0.800 250 P CB 0.000 31.712 31.700 0.020 0.000 0.726