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 2bgc_1_D DATA FIRST_RESID 3 DATA SEQUENCE AQAEEFKKYL ETNGIKPKQF HKKELIFNQW DPQEYCIFLY DGITKLTSIS DATA SEQUENCE ENGTIMNLQY YKGAFVIMSG FIDTETSVGY YNLEVISEQA TAYVIKINEL DATA SEQUENCE KELLSKNLTH FFYVFQTLQK QVSYSLAKFN DFSINGKLGS ICSQLLILTY DATA SEQUENCE VYGKETPDGI KITLDNLTMQ ELGXXXXXXX XSAVSRIISK LKQEKVIVYK DATA SEQUENCE NSCFYVQNLD YLKRYAPKLD EWFYLAXPAT WGKLN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.596 177.584 0.021 0.000 1.274 3 A CA 0.000 52.086 52.037 0.081 0.000 0.836 3 A CB 0.000 19.134 19.000 0.223 0.000 0.831 4 Q N 0.741 120.487 119.800 -0.091 0.000 2.332 4 Q HA 0.464 4.804 4.340 -0.000 0.000 0.263 4 Q C 1.515 177.282 176.000 -0.388 0.000 0.979 4 Q CA 0.629 56.361 55.803 -0.118 0.000 0.885 4 Q CB 1.487 30.213 28.738 -0.020 0.000 1.218 4 Q HN 0.977 nan 8.270 nan 0.000 0.405 5 A N 3.550 126.255 122.820 -0.190 0.000 1.933 5 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 5 A C 1.799 179.508 177.584 0.209 0.000 1.175 5 A CA 1.890 53.949 52.037 0.038 0.000 0.628 5 A CB -0.143 19.132 19.000 0.458 0.000 0.814 5 A HN 0.761 nan 8.150 nan 0.000 0.444 6 E N -0.223 120.088 120.200 0.186 0.000 2.106 6 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 6 E C 1.996 178.645 176.600 0.081 0.000 0.984 6 E CA 1.122 57.636 56.400 0.190 0.000 0.806 6 E CB -0.064 29.739 29.700 0.173 0.000 0.750 6 E HN 0.512 nan 8.360 nan 0.000 0.458 7 E N -0.412 119.823 120.200 0.059 0.000 2.106 7 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 7 E C 1.834 178.488 176.600 0.090 0.000 0.984 7 E CA 0.577 57.037 56.400 0.100 0.000 0.806 7 E CB -0.343 29.437 29.700 0.133 0.000 0.750 7 E HN 0.297 nan 8.360 nan 0.000 0.458 8 F N 2.418 122.233 119.950 -0.225 0.000 2.134 8 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 8 F C 2.390 177.921 175.800 -0.448 0.000 1.097 8 F CA 1.686 59.393 58.000 -0.488 0.000 1.264 8 F CB -0.168 38.440 39.000 -0.653 0.000 1.001 8 F HN -0.085 nan 8.300 nan 0.000 0.479 9 K N 0.665 120.851 120.400 -0.358 0.000 2.032 9 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 9 K C 2.043 178.421 176.600 -0.369 0.000 1.048 9 K CA 2.071 58.100 56.287 -0.429 0.000 0.927 9 K CB -0.267 32.112 32.500 -0.202 0.000 0.712 9 K HN 0.240 nan 8.250 nan 0.000 0.441 10 K N -0.421 119.869 120.400 -0.184 0.000 2.032 10 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 10 K C 2.241 178.764 176.600 -0.128 0.000 1.048 10 K CA 1.821 58.042 56.287 -0.109 0.000 0.927 10 K CB -0.471 32.019 32.500 -0.017 0.000 0.712 10 K HN 0.221 nan 8.250 nan 0.000 0.441 11 Y N 1.967 122.069 120.300 -0.330 0.000 2.128 11 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 11 Y C 1.774 177.432 175.900 -0.405 0.000 1.154 11 Y CA 1.396 59.275 58.100 -0.368 0.000 1.149 11 Y CB -0.296 37.784 38.460 -0.633 0.000 0.976 11 Y HN -0.061 nan 8.280 nan 0.000 0.505 12 L N -0.329 120.542 121.223 -0.587 0.000 2.017 12 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 12 L C 2.408 179.082 176.870 -0.327 0.000 1.073 12 L CA 1.851 56.346 54.840 -0.575 0.000 0.745 12 L CB -0.670 40.956 42.059 -0.722 0.000 0.894 12 L HN 0.205 nan 8.230 nan 0.000 0.432 13 E N -0.227 119.831 120.200 -0.237 0.000 2.051 13 E HA -0.189 4.160 4.350 -0.000 0.000 0.192 13 E C 2.063 178.595 176.600 -0.113 0.000 0.991 13 E CA 1.842 58.188 56.400 -0.090 0.000 0.799 13 E CB -0.083 29.595 29.700 -0.036 0.000 0.748 13 E HN 0.414 nan 8.360 nan 0.000 0.449 14 T N 1.043 115.511 114.554 -0.142 0.000 2.977 14 T HA -0.066 4.284 4.350 -0.000 0.000 0.271 14 T C 1.134 175.727 174.700 -0.178 0.000 1.105 14 T CA 0.692 62.717 62.100 -0.125 0.000 1.116 14 T CB -0.083 68.733 68.868 -0.087 0.000 0.878 14 T HN 0.120 nan 8.240 nan 0.000 0.509 15 N N 0.291 118.824 118.700 -0.280 0.000 2.279 15 N HA 0.204 4.944 4.740 -0.000 0.000 0.226 15 N C 1.272 176.676 175.510 -0.177 0.000 1.126 15 N CA 0.452 53.334 53.050 -0.279 0.000 0.846 15 N CB 0.757 38.961 38.487 -0.472 0.000 1.050 15 N HN 0.506 nan 8.380 nan 0.000 0.502 16 G N 1.195 109.921 108.800 -0.123 0.000 2.179 16 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 16 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 16 G C 0.147 175.021 174.900 -0.043 0.000 0.977 16 G CA -0.215 44.842 45.100 -0.071 0.000 0.641 16 G HN 0.346 nan 8.290 nan 0.000 0.533 17 I N 1.485 122.029 120.570 -0.044 0.000 2.337 17 I HA 0.304 4.473 4.170 -0.000 0.000 0.291 17 I C 0.625 176.826 176.117 0.140 0.000 1.046 17 I CA -0.146 61.176 61.300 0.036 0.000 1.324 17 I CB 0.874 38.889 38.000 0.024 0.000 1.409 17 I HN 0.006 nan 8.210 nan 0.000 0.494 18 K N 7.859 128.299 120.400 0.067 0.000 2.118 18 K HA 0.492 4.812 4.320 -0.000 0.000 0.254 18 K C -2.415 174.030 176.600 -0.258 0.000 0.961 18 K CA -1.697 54.582 56.287 -0.013 0.000 0.876 18 K CB 0.905 33.370 32.500 -0.057 0.000 1.077 18 K HN 0.295 nan 8.250 nan 0.000 0.440 19 P HA 0.079 nan 4.420 nan 0.000 0.276 19 P C -1.215 175.842 177.300 -0.407 0.000 1.235 19 P CA -0.144 62.444 63.100 -0.854 0.000 0.772 19 P CB 0.868 32.166 31.700 -0.671 0.000 0.871 20 K N 2.464 122.666 120.400 -0.330 0.000 2.156 20 K HA 0.263 4.583 4.320 -0.000 0.000 0.250 20 K C -0.245 176.169 176.600 -0.310 0.000 0.955 20 K CA -0.690 55.401 56.287 -0.326 0.000 0.855 20 K CB 0.914 33.186 32.500 -0.380 0.000 1.101 20 K HN 0.342 nan 8.250 nan 0.000 0.434 21 Q N 2.541 122.077 119.800 -0.440 0.000 2.274 21 Q HA 0.415 4.755 4.340 -0.000 0.000 0.260 21 Q C -1.035 174.556 176.000 -0.680 0.000 0.974 21 Q CA -0.311 55.280 55.803 -0.354 0.000 0.876 21 Q CB 1.209 29.789 28.738 -0.263 0.000 1.297 21 Q HN 0.434 nan 8.270 nan 0.000 0.446 22 F N 0.357 120.099 119.950 -0.346 0.000 2.603 22 F HA 0.439 4.966 4.527 0.000 0.000 0.317 22 F C 0.391 175.900 175.800 -0.485 0.000 1.066 22 F CA -0.807 56.983 58.000 -0.349 0.000 0.941 22 F CB 1.644 40.548 39.000 -0.160 0.000 1.291 22 F HN 0.375 nan 8.300 nan 0.000 0.472 23 H N -0.094 119.078 119.070 0.170 0.000 2.710 23 H HA 0.288 4.844 4.556 -0.000 0.000 0.361 23 H C -0.567 174.813 175.328 0.086 0.000 1.175 23 H CA -1.141 54.964 56.048 0.095 0.000 1.206 23 H CB 1.799 31.592 29.762 0.052 0.000 1.750 23 H HN 0.460 nan 8.280 nan 0.000 0.553 24 K N 1.313 121.826 120.400 0.188 0.000 2.511 24 K HA -0.181 4.139 4.320 -0.000 0.000 0.277 24 K C 0.056 176.714 176.600 0.096 0.000 1.025 24 K CA 0.862 57.214 56.287 0.108 0.000 1.112 24 K CB 0.169 32.718 32.500 0.081 0.000 0.859 24 K HN 0.728 nan 8.250 nan 0.000 0.485 25 K N 0.806 121.246 120.400 0.065 0.000 3.587 25 K HA -0.214 4.106 4.320 -0.000 0.000 0.294 25 K C -0.544 176.091 176.600 0.059 0.000 1.279 25 K CA 1.556 57.874 56.287 0.052 0.000 1.004 25 K CB -0.907 31.623 32.500 0.050 0.000 1.276 25 K HN 0.736 nan 8.250 nan 0.000 0.459 26 E N 1.025 121.278 120.200 0.089 0.000 2.390 26 E HA 0.227 4.577 4.350 -0.000 0.000 0.261 26 E C -0.148 176.471 176.600 0.031 0.000 1.076 26 E CA -0.069 56.393 56.400 0.103 0.000 0.905 26 E CB 0.536 30.356 29.700 0.201 0.000 0.984 26 E HN 0.124 nan 8.360 nan 0.000 0.427 27 L N 3.813 125.053 121.223 0.029 0.000 2.276 27 L HA 0.265 4.605 4.340 -0.000 0.000 0.286 27 L C 0.983 177.796 176.870 -0.095 0.000 1.024 27 L CA -0.301 54.499 54.840 -0.066 0.000 0.826 27 L CB 0.714 42.761 42.059 -0.021 0.000 1.211 27 L HN 0.610 nan 8.230 nan 0.000 0.422 28 I N 2.936 123.303 120.570 -0.338 0.000 2.394 28 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 28 I C 0.371 176.423 176.117 -0.109 0.000 1.136 28 I CA 1.348 62.362 61.300 -0.476 0.000 1.425 28 I CB -0.018 37.499 38.000 -0.806 0.000 1.079 28 I HN 0.486 nan 8.210 nan 0.000 0.425 29 F N 0.642 120.529 119.950 -0.105 0.000 2.619 29 F HA 0.536 5.062 4.527 -0.000 0.000 0.308 29 F C -0.999 174.820 175.800 0.031 0.000 1.097 29 F CA -1.847 56.152 58.000 -0.003 0.000 0.953 29 F CB 0.494 39.526 39.000 0.054 0.000 1.287 29 F HN -0.067 nan 8.300 nan 0.000 0.446 30 N N 0.736 119.640 118.700 0.340 0.000 2.362 30 N HA 0.296 5.036 4.740 -0.000 0.000 0.299 30 N C 0.179 175.804 175.510 0.192 0.000 1.170 30 N CA -0.570 52.606 53.050 0.211 0.000 0.825 30 N CB 1.645 40.254 38.487 0.203 0.000 1.299 30 N HN 0.847 nan 8.380 nan 0.000 0.502 31 Q N -0.592 119.193 119.800 -0.025 0.000 2.437 31 Q HA -0.057 4.282 4.340 -0.000 0.000 0.210 31 Q C -0.005 175.759 176.000 -0.393 0.000 0.972 31 Q CA 1.089 56.731 55.803 -0.267 0.000 0.903 31 Q CB -0.255 28.189 28.738 -0.492 0.000 0.967 31 Q HN 0.830 nan 8.270 nan 0.000 0.486 32 W N 0.793 122.177 121.300 0.141 0.000 3.013 32 W HA 0.215 4.875 4.660 -0.000 0.000 0.280 32 W C 0.239 176.801 176.519 0.070 0.000 1.249 32 W CA -0.903 56.512 57.345 0.118 0.000 1.577 32 W CB 0.463 29.986 29.460 0.106 0.000 1.057 32 W HN -0.004 nan 8.180 nan 0.000 0.613 33 D N 2.621 123.165 120.400 0.241 0.000 2.426 33 D HA -0.035 4.605 4.640 -0.000 0.000 0.261 33 D C -0.954 175.365 176.300 0.031 0.000 1.245 33 D CA -0.739 53.351 54.000 0.151 0.000 0.917 33 D CB 1.173 42.087 40.800 0.191 0.000 1.123 33 D HN 0.015 nan 8.370 nan 0.000 0.508 34 P HA -0.076 nan 4.420 nan 0.000 0.237 34 P C 0.245 177.466 177.300 -0.131 0.000 1.178 34 P CA 0.240 63.311 63.100 -0.048 0.000 0.766 34 P CB 0.372 32.072 31.700 -0.001 0.000 0.876 35 Q N 1.589 121.288 119.800 -0.167 0.000 2.288 35 Q HA 0.166 4.506 4.340 -0.000 0.000 0.258 35 Q C -0.652 174.979 176.000 -0.615 0.000 0.957 35 Q CA 0.129 55.719 55.803 -0.355 0.000 0.919 35 Q CB 0.397 28.933 28.738 -0.337 0.000 1.185 35 Q HN 0.090 nan 8.270 nan 0.000 0.408 36 E N 3.002 122.845 120.200 -0.596 0.000 2.231 36 E HA 0.414 4.764 4.350 -0.000 0.000 0.277 36 E C -1.136 175.054 176.600 -0.685 0.000 0.999 36 E CA -0.389 55.667 56.400 -0.573 0.000 0.827 36 E CB 1.007 30.495 29.700 -0.353 0.000 1.101 36 E HN 0.505 nan 8.360 nan 0.000 0.393 37 Y N 0.035 120.175 120.300 -0.268 0.000 2.602 37 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 37 Y C -0.484 175.323 175.900 -0.156 0.000 1.029 37 Y CA -1.304 56.689 58.100 -0.178 0.000 1.080 37 Y CB 1.449 39.821 38.460 -0.147 0.000 1.284 37 Y HN 0.487 nan 8.280 nan 0.000 0.485 38 C N 4.449 123.839 119.300 0.150 0.000 2.251 38 C HA 0.650 5.109 4.460 -0.000 0.000 0.323 38 C C -0.873 174.234 174.990 0.194 0.000 1.241 38 C CA -0.715 58.379 59.018 0.126 0.000 1.601 38 C CB -1.769 26.039 27.740 0.113 0.000 2.251 38 C HN 0.509 nan 8.230 nan 0.000 0.488 39 I N 6.908 127.590 120.570 0.187 0.000 2.304 39 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 39 I C -0.019 176.279 176.117 0.301 0.000 1.018 39 I CA -0.603 60.824 61.300 0.212 0.000 1.260 39 I CB 0.350 38.451 38.000 0.169 0.000 1.390 39 I HN 0.595 nan 8.210 nan 0.000 0.475 40 F N 8.638 128.730 119.950 0.236 0.000 2.375 40 F HA 0.361 4.888 4.527 -0.000 0.000 0.362 40 F C -0.360 175.643 175.800 0.339 0.000 1.129 40 F CA -1.173 57.014 58.000 0.312 0.000 1.154 40 F CB 0.736 39.959 39.000 0.370 0.000 1.205 40 F HN 0.332 nan 8.300 nan 0.000 0.513 41 L N 8.506 129.703 121.223 -0.043 0.000 2.283 41 L HA 0.183 4.523 4.340 -0.000 0.000 0.287 41 L C -0.070 176.640 176.870 -0.267 0.000 1.073 41 L CA 0.028 54.817 54.840 -0.084 0.000 0.822 41 L CB 0.213 42.277 42.059 0.008 0.000 1.186 41 L HN 0.734 nan 8.230 nan 0.000 0.436 42 Y N 3.611 123.708 120.300 -0.338 0.000 2.201 42 Y HA 0.149 4.699 4.550 -0.000 0.000 0.292 42 Y C 0.255 176.121 175.900 -0.056 0.000 1.119 42 Y CA 1.017 58.938 58.100 -0.299 0.000 1.127 42 Y CB 0.365 38.812 38.460 -0.021 0.000 1.019 42 Y HN 0.771 nan 8.280 nan 0.000 0.514 43 D N -1.086 119.254 120.400 -0.099 0.000 2.602 43 D HA 0.515 5.155 4.640 -0.000 0.000 0.236 43 D C -0.156 176.148 176.300 0.007 0.000 1.209 43 D CA 0.095 54.028 54.000 -0.112 0.000 0.831 43 D CB 1.495 42.185 40.800 -0.184 0.000 1.478 43 D HN 0.545 nan 8.370 nan 0.000 0.438 44 G N -0.760 108.054 108.800 0.023 0.000 2.384 44 G HA2 0.245 4.205 3.960 -0.000 0.000 0.668 44 G HA3 0.245 4.205 3.960 -0.000 0.000 0.668 44 G C -1.493 173.452 174.900 0.076 0.000 1.280 44 G CA -0.565 44.565 45.100 0.050 0.000 0.992 44 G HN 0.709 nan 8.290 nan 0.000 0.512 45 I N 1.045 121.657 120.570 0.070 0.000 2.509 45 I HA 0.733 4.903 4.170 -0.000 0.000 0.293 45 I C 0.561 176.720 176.117 0.070 0.000 1.020 45 I CA -0.375 60.979 61.300 0.090 0.000 1.088 45 I CB 2.501 40.501 38.000 0.001 0.000 1.267 45 I HN 1.057 nan 8.210 nan 0.000 0.430 46 T N 1.740 116.370 114.554 0.127 0.000 2.812 46 T HA 0.671 5.021 4.350 -0.000 0.000 0.294 46 T C -1.154 173.636 174.700 0.150 0.000 1.159 46 T CA -1.002 61.152 62.100 0.089 0.000 1.008 46 T CB 2.403 71.286 68.868 0.026 0.000 1.289 46 T HN 0.732 nan 8.240 nan 0.000 0.514 47 K N 0.725 121.154 120.400 0.048 0.000 2.464 47 K HA 0.650 4.970 4.320 -0.000 0.000 0.253 47 K C -1.381 175.189 176.600 -0.050 0.000 0.933 47 K CA -1.207 55.060 56.287 -0.033 0.000 0.801 47 K CB 2.204 34.605 32.500 -0.165 0.000 1.271 47 K HN 0.530 nan 8.250 nan 0.000 0.430 48 L N 4.139 125.343 121.223 -0.032 0.000 2.265 48 L HA 0.358 4.698 4.340 -0.000 0.000 0.288 48 L C -0.526 176.309 176.870 -0.059 0.000 1.058 48 L CA 0.372 55.191 54.840 -0.035 0.000 0.809 48 L CB 1.077 43.159 42.059 0.039 0.000 1.179 48 L HN 1.116 nan 8.230 nan 0.000 0.429 49 T N 1.103 115.653 114.554 -0.007 0.000 2.926 49 T HA 0.609 4.958 4.350 -0.000 0.000 0.289 49 T C -0.415 174.382 174.700 0.162 0.000 1.054 49 T CA -0.714 61.408 62.100 0.036 0.000 1.015 49 T CB 2.141 71.008 68.868 -0.003 0.000 1.167 49 T HN 0.497 nan 8.240 nan 0.000 0.526 50 S N -0.063 115.717 115.700 0.134 0.000 2.547 50 S HA 0.595 5.065 4.470 -0.000 0.000 0.281 50 S C -0.985 173.622 174.600 0.013 0.000 1.118 50 S CA -0.935 57.305 58.200 0.067 0.000 0.947 50 S CB 0.587 63.793 63.200 0.010 0.000 1.053 50 S HN 0.692 nan 8.310 nan 0.000 0.482 51 I N 4.558 125.119 120.570 -0.014 0.000 2.281 51 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 51 I C 0.747 176.869 176.117 0.007 0.000 1.085 51 I CA -0.340 60.970 61.300 0.016 0.000 1.257 51 I CB 0.919 38.955 38.000 0.061 0.000 1.430 51 I HN 0.648 nan 8.210 nan 0.000 0.489 52 S N 4.169 119.873 115.700 0.007 0.000 2.585 52 S HA 0.073 4.543 4.470 -0.000 0.000 0.273 52 S C 1.124 175.740 174.600 0.028 0.000 1.339 52 S CA -0.538 57.663 58.200 0.002 0.000 1.028 52 S CB 1.690 64.891 63.200 0.002 0.000 0.906 52 S HN 0.692 nan 8.310 nan 0.000 0.528 53 E N 2.137 122.352 120.200 0.025 0.000 2.130 53 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 53 E C 0.986 177.604 176.600 0.030 0.000 0.998 53 E CA 1.409 57.833 56.400 0.039 0.000 0.806 53 E CB -0.450 29.264 29.700 0.024 0.000 0.738 53 E HN 0.905 nan 8.360 nan 0.000 0.459 54 N N 0.449 119.162 118.700 0.020 0.000 2.626 54 N HA -0.036 4.704 4.740 -0.000 0.000 0.226 54 N C 0.362 175.886 175.510 0.023 0.000 1.376 54 N CA 0.892 53.953 53.050 0.019 0.000 0.894 54 N CB -0.601 37.895 38.487 0.014 0.000 1.218 54 N HN 0.136 nan 8.380 nan 0.000 0.492 55 G N 0.119 108.938 108.800 0.031 0.000 2.290 55 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.270 55 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.270 55 G C -0.227 174.691 174.900 0.031 0.000 0.891 55 G CA 0.955 46.076 45.100 0.035 0.000 1.321 55 G HN 0.811 nan 8.290 nan 0.000 0.425 56 T N -0.096 114.477 114.554 0.032 0.000 2.827 56 T HA 0.582 4.931 4.350 -0.000 0.000 0.328 56 T C -0.844 173.872 174.700 0.027 0.000 1.598 56 T CA -0.584 61.533 62.100 0.028 0.000 1.043 56 T CB 1.072 69.955 68.868 0.024 0.000 1.447 56 T HN 0.846 nan 8.240 nan 0.000 0.491 57 I N 3.386 123.971 120.570 0.024 0.000 2.433 57 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 57 I C -0.065 176.061 176.117 0.015 0.000 1.001 57 I CA -0.898 60.414 61.300 0.020 0.000 1.119 57 I CB 1.955 39.966 38.000 0.017 0.000 1.289 57 I HN 0.471 nan 8.210 nan 0.000 0.438 58 M N 4.835 124.444 119.600 0.015 0.000 2.436 58 M HA 0.409 4.889 4.480 -0.000 0.000 0.331 58 M C -1.071 175.215 176.300 -0.024 0.000 1.135 58 M CA -0.662 54.640 55.300 0.003 0.000 0.987 58 M CB 1.902 34.511 32.600 0.015 0.000 1.687 58 M HN 0.442 nan 8.290 nan 0.000 0.445 59 N N 4.851 123.510 118.700 -0.069 0.000 2.415 59 N HA 0.235 4.975 4.740 -0.000 0.000 0.246 59 N C 0.644 176.052 175.510 -0.169 0.000 1.078 59 N CA -0.080 52.877 53.050 -0.155 0.000 0.942 59 N CB 0.694 39.034 38.487 -0.244 0.000 1.140 59 N HN 0.548 nan 8.380 nan 0.000 0.501 60 L N 0.792 121.923 121.223 -0.153 0.000 2.179 60 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 60 L C 0.987 177.716 176.870 -0.234 0.000 1.096 60 L CA 0.980 55.721 54.840 -0.166 0.000 0.779 60 L CB -0.083 41.879 42.059 -0.162 0.000 0.922 60 L HN 0.539 nan 8.230 nan 0.000 0.443 61 Q N -2.007 117.612 119.800 -0.302 0.000 2.594 61 Q HA 0.274 4.614 4.340 -0.000 0.000 0.278 61 Q C -1.812 173.888 176.000 -0.500 0.000 0.961 61 Q CA -0.719 54.849 55.803 -0.391 0.000 0.844 61 Q CB 1.336 29.792 28.738 -0.471 0.000 1.475 61 Q HN -0.063 nan 8.270 nan 0.000 0.389 62 Y N 0.661 120.793 120.300 -0.280 0.000 2.335 62 Y HA 0.529 5.079 4.550 -0.000 0.000 0.323 62 Y C -0.786 174.827 175.900 -0.477 0.000 1.224 62 Y CA 0.121 58.098 58.100 -0.205 0.000 1.241 62 Y CB 0.967 39.439 38.460 0.019 0.000 1.235 62 Y HN 0.425 nan 8.280 nan 0.000 0.492 63 Y N 0.962 121.339 120.300 0.128 0.000 2.396 63 Y HA 0.415 4.965 4.550 -0.000 0.000 0.332 63 Y C -0.201 175.751 175.900 0.087 0.000 1.034 63 Y CA -1.280 56.815 58.100 -0.007 0.000 1.057 63 Y CB 2.075 40.523 38.460 -0.019 0.000 1.220 63 Y HN 0.456 nan 8.280 nan 0.000 0.440 64 K N 1.190 121.719 120.400 0.214 0.000 2.313 64 K HA 0.818 5.138 4.320 -0.000 0.000 0.235 64 K C 0.407 177.099 176.600 0.153 0.000 1.035 64 K CA 0.094 56.499 56.287 0.197 0.000 0.868 64 K CB 1.835 34.456 32.500 0.202 0.000 1.232 64 K HN 0.853 nan 8.250 nan 0.000 0.459 65 G N 0.243 109.106 108.800 0.104 0.000 2.512 65 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.240 65 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.240 65 G C -0.849 174.078 174.900 0.044 0.000 1.246 65 G CA -0.271 44.868 45.100 0.065 0.000 0.919 65 G HN 0.837 nan 8.290 nan 0.000 0.577 66 A N -0.475 122.405 122.820 0.102 0.000 2.276 66 A HA 0.801 5.121 4.320 -0.000 0.000 0.300 66 A C -0.625 177.230 177.584 0.452 0.000 1.235 66 A CA 0.361 52.506 52.037 0.180 0.000 0.867 66 A CB 0.434 19.644 19.000 0.350 0.000 1.137 66 A HN 1.838 nan 8.150 nan 0.000 0.527 67 F N 1.388 121.442 119.950 0.174 0.000 2.711 67 F HA 0.563 5.090 4.527 -0.000 0.000 0.313 67 F C -0.908 175.040 175.800 0.246 0.000 1.141 67 F CA -0.665 57.472 58.000 0.228 0.000 0.941 67 F CB 1.911 41.020 39.000 0.182 0.000 1.349 67 F HN 0.366 nan 8.300 nan 0.000 0.464 68 V N 3.834 123.653 119.914 -0.159 0.000 2.495 68 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 68 V C -0.922 175.114 176.094 -0.098 0.000 1.031 68 V CA -0.552 61.723 62.300 -0.042 0.000 0.871 68 V CB 1.638 33.368 31.823 -0.156 0.000 0.988 68 V HN 0.446 nan 8.190 nan 0.000 0.432 69 I N 5.348 125.897 120.570 -0.035 0.000 2.447 69 I HA 0.522 4.692 4.170 -0.000 0.000 0.287 69 I C -0.212 175.908 176.117 0.005 0.000 1.023 69 I CA -0.112 61.134 61.300 -0.091 0.000 1.083 69 I CB 1.774 39.640 38.000 -0.224 0.000 1.245 69 I HN 0.451 nan 8.210 nan 0.000 0.434 70 M N 4.167 123.746 119.600 -0.034 0.000 2.243 70 M HA 0.294 4.774 4.480 -0.000 0.000 0.324 70 M C 0.692 176.895 176.300 -0.161 0.000 1.031 70 M CA -0.337 54.917 55.300 -0.077 0.000 0.949 70 M CB 2.086 34.642 32.600 -0.072 0.000 1.615 70 M HN 0.714 nan 8.290 nan 0.000 0.430 71 S N 0.598 116.118 115.700 -0.299 0.000 2.535 71 S HA 0.316 4.786 4.470 -0.000 0.000 0.214 71 S C 0.552 174.924 174.600 -0.381 0.000 0.980 71 S CA -0.127 57.834 58.200 -0.398 0.000 0.907 71 S CB 0.149 62.891 63.200 -0.764 0.000 0.790 71 S HN 0.813 nan 8.310 nan 0.000 0.510 72 G N 0.304 108.898 108.800 -0.343 0.000 2.574 72 G HA2 0.617 4.577 3.960 -0.000 0.000 0.299 72 G HA3 0.617 4.577 3.960 -0.000 0.000 0.299 72 G C -1.183 173.529 174.900 -0.313 0.000 1.298 72 G CA -0.976 43.913 45.100 -0.351 0.000 0.952 72 G HN 0.162 nan 8.290 nan 0.000 0.477 73 F N 1.006 120.918 119.950 -0.063 0.000 2.495 73 F HA 0.268 4.795 4.527 -0.000 0.000 0.365 73 F C 1.949 177.725 175.800 -0.040 0.000 1.090 73 F CA -0.617 57.361 58.000 -0.037 0.000 1.235 73 F CB 0.980 39.964 39.000 -0.027 0.000 1.119 73 F HN 0.247 nan 8.300 nan 0.000 0.562 74 I N 1.325 121.981 120.570 0.144 0.000 2.264 74 I HA -0.301 3.868 4.170 -0.000 0.000 0.248 74 I C 1.602 177.751 176.117 0.053 0.000 1.111 74 I CA 1.661 62.997 61.300 0.061 0.000 1.382 74 I CB -0.139 37.887 38.000 0.044 0.000 1.060 74 I HN 0.663 nan 8.210 nan 0.000 0.418 75 D N 0.155 120.602 120.400 0.079 0.000 2.165 75 D HA -0.127 4.513 4.640 -0.000 0.000 0.213 75 D C 2.130 178.451 176.300 0.034 0.000 0.983 75 D CA 2.013 56.037 54.000 0.040 0.000 0.881 75 D CB -0.020 40.793 40.800 0.021 0.000 1.028 75 D HN 0.239 nan 8.370 nan 0.000 0.457 76 T N -1.391 113.191 114.554 0.047 0.000 2.962 76 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 76 T C 0.348 175.078 174.700 0.050 0.000 1.088 76 T CA 0.774 62.896 62.100 0.036 0.000 1.127 76 T CB -0.423 68.460 68.868 0.025 0.000 0.883 76 T HN 0.310 nan 8.240 nan 0.000 0.493 77 E N 2.000 122.243 120.200 0.071 0.000 2.230 77 E HA -0.164 4.186 4.350 -0.000 0.000 0.206 77 E C -0.066 176.548 176.600 0.025 0.000 1.309 77 E CA 0.567 56.982 56.400 0.025 0.000 0.697 77 E CB -2.186 27.503 29.700 -0.017 0.000 1.146 77 E HN 0.902 nan 8.360 nan 0.000 0.363 78 T N -3.481 111.135 114.554 0.103 0.000 2.888 78 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 78 T C 0.070 174.759 174.700 -0.018 0.000 1.063 78 T CA -0.499 61.641 62.100 0.066 0.000 1.010 78 T CB 2.099 71.043 68.868 0.127 0.000 1.214 78 T HN 0.079 nan 8.240 nan 0.000 0.533 79 S N -0.392 115.247 115.700 -0.102 0.000 2.564 79 S HA 0.261 4.731 4.470 -0.000 0.000 0.278 79 S C 0.938 175.359 174.600 -0.298 0.000 1.333 79 S CA -0.521 57.526 58.200 -0.256 0.000 1.048 79 S CB 0.774 63.777 63.200 -0.328 0.000 0.900 79 S HN 0.681 nan 8.310 nan 0.000 0.505 80 V N 4.173 123.813 119.914 -0.457 0.000 2.992 80 V HA 0.423 4.543 4.120 -0.000 0.000 0.250 80 V C 1.049 177.082 176.094 -0.101 0.000 1.090 80 V CA 1.684 63.700 62.300 -0.474 0.000 1.101 80 V CB -0.043 31.420 31.823 -0.599 0.000 0.743 80 V HN 1.036 nan 8.190 nan 0.000 0.468 81 G N -1.960 106.772 108.800 -0.114 0.000 2.441 81 G HA2 0.362 4.322 3.960 -0.000 0.000 0.294 81 G HA3 0.362 4.322 3.960 -0.000 0.000 0.294 81 G C -2.085 172.581 174.900 -0.391 0.000 1.393 81 G CA -0.652 44.372 45.100 -0.126 0.000 0.796 81 G HN -0.101 nan 8.290 nan 0.000 0.494 82 Y N 0.948 120.891 120.300 -0.595 0.000 2.700 82 Y HA 0.643 5.193 4.550 -0.000 0.000 0.333 82 Y C -0.565 174.920 175.900 -0.693 0.000 1.036 82 Y CA -0.431 57.338 58.100 -0.552 0.000 1.287 82 Y CB 0.540 38.672 38.460 -0.547 0.000 1.132 82 Y HN 0.396 nan 8.280 nan 0.000 0.510 83 Y N 0.484 120.801 120.300 0.028 0.000 2.605 83 Y HA 0.491 5.041 4.550 -0.000 0.000 0.343 83 Y C -0.115 175.846 175.900 0.102 0.000 1.036 83 Y CA -1.650 56.493 58.100 0.071 0.000 1.065 83 Y CB 1.811 40.346 38.460 0.126 0.000 1.288 83 Y HN 0.354 nan 8.280 nan 0.000 0.481 84 N N 1.096 119.876 118.700 0.134 0.000 2.265 84 N HA 0.470 5.210 4.740 -0.000 0.000 0.300 84 N C -2.038 173.234 175.510 -0.396 0.000 1.148 84 N CA -0.661 52.315 53.050 -0.124 0.000 0.772 84 N CB 2.896 41.345 38.487 -0.064 0.000 1.434 84 N HN 0.446 nan 8.380 nan 0.000 0.481 85 L N 1.258 122.033 121.223 -0.746 0.000 2.353 85 L HA 0.339 4.679 4.340 -0.000 0.000 0.270 85 L C -0.180 176.455 176.870 -0.392 0.000 1.003 85 L CA -0.271 54.176 54.840 -0.655 0.000 0.862 85 L CB 0.711 42.149 42.059 -1.036 0.000 1.221 85 L HN 0.537 nan 8.230 nan 0.000 0.430 86 E N 3.604 123.672 120.200 -0.221 0.000 2.175 86 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 86 E C -1.126 175.420 176.600 -0.091 0.000 0.969 86 E CA -0.819 55.502 56.400 -0.131 0.000 0.796 86 E CB 1.546 31.203 29.700 -0.072 0.000 1.104 86 E HN 0.441 nan 8.360 nan 0.000 0.395 87 V N 6.502 126.371 119.914 -0.075 0.000 2.555 87 V HA 0.056 4.176 4.120 -0.000 0.000 0.286 87 V C 1.046 177.146 176.094 0.009 0.000 1.044 87 V CA 0.413 62.693 62.300 -0.033 0.000 1.026 87 V CB 0.976 32.797 31.823 -0.004 0.000 0.981 87 V HN 0.828 nan 8.190 nan 0.000 0.480 88 I N 2.175 122.755 120.570 0.016 0.000 3.443 88 I HA 0.041 4.211 4.170 -0.000 0.000 0.277 88 I C 1.512 177.631 176.117 0.004 0.000 1.169 88 I CA 0.439 61.748 61.300 0.015 0.000 1.419 88 I CB 0.422 38.431 38.000 0.015 0.000 1.331 88 I HN 0.773 nan 8.210 nan 0.000 0.458 89 S N 0.756 116.458 115.700 0.003 0.000 2.580 89 S HA -0.086 4.384 4.470 -0.000 0.000 0.261 89 S C 1.006 175.633 174.600 0.045 0.000 1.366 89 S CA -0.159 58.050 58.200 0.015 0.000 0.996 89 S CB 0.992 64.210 63.200 0.028 0.000 0.902 89 S HN 0.256 nan 8.310 nan 0.000 0.566 90 E N 0.795 121.026 120.200 0.052 0.000 2.070 90 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 90 E C 0.516 177.196 176.600 0.134 0.000 1.004 90 E CA 1.718 58.165 56.400 0.079 0.000 0.805 90 E CB 0.019 29.759 29.700 0.065 0.000 0.744 90 E HN 0.784 nan 8.360 nan 0.000 0.451 91 Q N -1.906 117.962 119.800 0.114 0.000 2.587 91 Q HA 0.776 5.116 4.340 -0.000 0.000 0.293 91 Q C -1.552 174.489 176.000 0.069 0.000 1.083 91 Q CA -0.769 55.097 55.803 0.105 0.000 0.792 91 Q CB 2.416 31.220 28.738 0.109 0.000 1.484 91 Q HN 0.130 nan 8.270 nan 0.000 0.446 92 A N 0.221 123.080 122.820 0.065 0.000 2.604 92 A HA 0.734 5.054 4.320 -0.000 0.000 0.295 92 A C -1.384 176.282 177.584 0.136 0.000 1.067 92 A CA -0.599 51.489 52.037 0.085 0.000 0.683 92 A CB 1.920 20.954 19.000 0.056 0.000 1.281 92 A HN 0.457 nan 8.150 nan 0.000 0.407 93 T N 1.181 115.817 114.554 0.136 0.000 2.792 93 T HA 0.758 5.108 4.350 -0.000 0.000 0.280 93 T C -0.231 174.565 174.700 0.160 0.000 0.990 93 T CA 0.273 62.465 62.100 0.153 0.000 0.960 93 T CB 1.403 70.385 68.868 0.191 0.000 0.939 93 T HN 1.701 nan 8.240 nan 0.000 0.439 94 A N 2.819 125.726 122.820 0.145 0.000 2.515 94 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 94 A C -1.946 175.661 177.584 0.039 0.000 1.059 94 A CA -0.815 51.302 52.037 0.134 0.000 0.698 94 A CB 1.184 20.209 19.000 0.042 0.000 1.289 94 A HN 0.749 nan 8.150 nan 0.000 0.404 95 Y N 0.716 121.103 120.300 0.144 0.000 2.331 95 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 95 Y C 0.089 176.059 175.900 0.117 0.000 0.976 95 Y CA -0.584 57.595 58.100 0.131 0.000 1.137 95 Y CB 1.908 40.465 38.460 0.163 0.000 1.172 95 Y HN 0.374 nan 8.280 nan 0.000 0.478 96 V N 6.068 126.083 119.914 0.168 0.000 2.370 96 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 96 V C -0.190 175.974 176.094 0.116 0.000 1.029 96 V CA -0.736 61.600 62.300 0.060 0.000 0.870 96 V CB 1.021 32.786 31.823 -0.097 0.000 0.984 96 V HN 0.581 nan 8.190 nan 0.000 0.451 97 I N 4.610 125.294 120.570 0.190 0.000 2.478 97 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 97 I C -0.022 176.264 176.117 0.282 0.000 1.042 97 I CA -0.749 60.670 61.300 0.198 0.000 1.067 97 I CB 2.000 40.088 38.000 0.146 0.000 1.233 97 I HN 0.476 nan 8.210 nan 0.000 0.431 98 K N 4.437 124.968 120.400 0.218 0.000 2.451 98 K HA 0.088 4.407 4.320 -0.000 0.000 0.280 98 K C 1.028 177.627 176.600 -0.001 0.000 1.020 98 K CA -0.112 56.218 56.287 0.072 0.000 1.008 98 K CB 1.296 33.807 32.500 0.018 0.000 0.917 98 K HN 0.515 nan 8.250 nan 0.000 0.478 99 I N 4.012 124.531 120.570 -0.084 0.000 2.286 99 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 99 I C 1.811 177.896 176.117 -0.054 0.000 1.115 99 I CA 1.687 62.946 61.300 -0.069 0.000 1.392 99 I CB -0.349 37.581 38.000 -0.117 0.000 1.065 99 I HN 0.765 nan 8.210 nan 0.000 0.418 100 N N -0.490 118.172 118.700 -0.062 0.000 2.588 100 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 100 N C 1.466 176.955 175.510 -0.035 0.000 1.094 100 N CA 1.140 54.163 53.050 -0.046 0.000 0.921 100 N CB -0.203 38.255 38.487 -0.048 0.000 0.959 100 N HN 0.532 nan 8.380 nan 0.000 0.448 101 E N -0.558 119.625 120.200 -0.028 0.000 2.434 101 E HA 0.084 4.434 4.350 -0.000 0.000 0.207 101 E C 1.517 178.100 176.600 -0.029 0.000 0.929 101 E CA -0.273 56.112 56.400 -0.024 0.000 1.001 101 E CB 0.231 29.924 29.700 -0.012 0.000 1.016 101 E HN 0.174 nan 8.360 nan 0.000 0.502 102 L N 1.870 123.076 121.223 -0.027 0.000 2.083 102 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 102 L C 2.139 178.949 176.870 -0.099 0.000 1.083 102 L CA 1.815 56.635 54.840 -0.034 0.000 0.752 102 L CB -0.141 41.905 42.059 -0.022 0.000 0.899 102 L HN -0.087 nan 8.230 nan 0.000 0.433 103 K N -0.351 119.983 120.400 -0.111 0.000 2.032 103 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 103 K C 1.887 178.400 176.600 -0.144 0.000 1.048 103 K CA 2.101 58.292 56.287 -0.160 0.000 0.927 103 K CB -0.165 32.278 32.500 -0.095 0.000 0.712 103 K HN 0.526 nan 8.250 nan 0.000 0.441 104 E N 0.582 120.736 120.200 -0.076 0.000 2.072 104 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 104 E C 2.223 178.814 176.600 -0.015 0.000 0.985 104 E CA 1.097 57.472 56.400 -0.041 0.000 0.801 104 E CB -0.139 29.544 29.700 -0.029 0.000 0.750 104 E HN 0.314 nan 8.360 nan 0.000 0.452 105 L N 0.784 122.001 121.223 -0.010 0.000 2.042 105 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 105 L C 2.462 179.423 176.870 0.152 0.000 1.076 105 L CA 1.083 55.973 54.840 0.084 0.000 0.749 105 L CB -0.281 41.821 42.059 0.072 0.000 0.893 105 L HN 0.170 nan 8.230 nan 0.000 0.432 106 L N -1.791 119.390 121.223 -0.070 0.000 2.131 106 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 106 L C 2.607 179.363 176.870 -0.191 0.000 1.087 106 L CA 0.617 55.299 54.840 -0.263 0.000 0.767 106 L CB -0.432 41.074 42.059 -0.922 0.000 0.917 106 L HN 0.149 nan 8.230 nan 0.000 0.441 107 S N 0.065 115.668 115.700 -0.162 0.000 2.399 107 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 107 S C 1.941 176.585 174.600 0.074 0.000 1.022 107 S CA 1.320 59.528 58.200 0.012 0.000 0.983 107 S CB -0.117 63.082 63.200 -0.001 0.000 0.803 107 S HN 0.318 nan 8.310 nan 0.000 0.480 108 K N 1.280 121.730 120.400 0.085 0.000 2.057 108 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 108 K C 0.475 177.150 176.600 0.124 0.000 1.050 108 K CA 1.002 57.361 56.287 0.120 0.000 0.935 108 K CB 0.109 32.714 32.500 0.176 0.000 0.715 108 K HN 0.131 nan 8.250 nan 0.000 0.439 109 N N 0.853 119.626 118.700 0.121 0.000 2.573 109 N HA 0.075 4.815 4.740 -0.000 0.000 0.262 109 N C 0.365 175.910 175.510 0.058 0.000 1.029 109 N CA -0.128 52.944 53.050 0.037 0.000 0.882 109 N CB 1.153 39.565 38.487 -0.125 0.000 1.204 109 N HN 0.114 nan 8.380 nan 0.000 0.519 110 L N 1.609 122.878 121.223 0.077 0.000 2.046 110 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 110 L C 1.768 178.722 176.870 0.140 0.000 1.077 110 L CA 1.302 56.213 54.840 0.119 0.000 0.747 110 L CB -0.253 41.882 42.059 0.127 0.000 0.896 110 L HN 0.505 nan 8.230 nan 0.000 0.432 111 T N -1.723 112.850 114.554 0.032 0.000 2.685 111 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 111 T C 1.685 176.342 174.700 -0.072 0.000 1.034 111 T CA 1.489 63.553 62.100 -0.060 0.000 1.149 111 T CB -0.315 68.356 68.868 -0.329 0.000 0.860 111 T HN 0.415 nan 8.240 nan 0.000 0.449 112 H N -0.881 118.201 119.070 0.020 0.000 2.448 112 H HA 0.153 4.709 4.556 -0.000 0.000 0.292 112 H C 2.078 177.446 175.328 0.067 0.000 1.035 112 H CA 0.419 56.471 56.048 0.007 0.000 1.349 112 H CB -0.472 29.255 29.762 -0.058 0.000 1.425 112 H HN 0.242 nan 8.280 nan 0.000 0.539 113 F N 1.594 121.533 119.950 -0.018 0.000 2.065 113 F HA -0.241 4.287 4.527 0.000 0.000 0.298 113 F C 2.026 177.707 175.800 -0.199 0.000 1.112 113 F CA 1.123 59.027 58.000 -0.160 0.000 1.212 113 F CB -1.002 37.820 39.000 -0.297 0.000 0.975 113 F HN -0.058 nan 8.300 nan 0.000 0.476 114 F N -1.088 118.957 119.950 0.158 0.000 2.161 114 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 114 F C 2.388 178.265 175.800 0.128 0.000 1.089 114 F CA 1.625 59.674 58.000 0.081 0.000 1.282 114 F CB -1.536 37.459 39.000 -0.009 0.000 1.010 114 F HN 0.096 nan 8.300 nan 0.000 0.485 115 Y N 0.713 121.080 120.300 0.111 0.000 2.070 115 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 115 Y C 2.353 178.190 175.900 -0.104 0.000 1.148 115 Y CA 1.743 59.820 58.100 -0.039 0.000 1.125 115 Y CB -0.934 37.424 38.460 -0.169 0.000 0.975 115 Y HN -0.135 nan 8.280 nan 0.000 0.492 116 V N 0.252 119.963 119.914 -0.339 0.000 2.490 116 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 116 V C 2.228 178.210 176.094 -0.187 0.000 1.061 116 V CA 2.004 64.044 62.300 -0.433 0.000 1.064 116 V CB -1.143 30.534 31.823 -0.242 0.000 0.670 116 V HN 0.514 nan 8.190 nan 0.000 0.461 117 F N 0.973 120.852 119.950 -0.117 0.000 2.146 117 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 117 F C 2.634 178.392 175.800 -0.069 0.000 1.096 117 F CA 2.214 60.179 58.000 -0.057 0.000 1.275 117 F CB -0.390 38.584 39.000 -0.042 0.000 1.008 117 F HN 0.170 nan 8.300 nan 0.000 0.480 118 Q N -0.098 119.658 119.800 -0.073 0.000 2.077 118 Q HA -0.278 4.062 4.340 -0.000 0.000 0.206 118 Q C 2.164 178.028 176.000 -0.226 0.000 0.989 118 Q CA 2.979 58.698 55.803 -0.140 0.000 0.853 118 Q CB -0.546 28.177 28.738 -0.024 0.000 0.907 118 Q HN 0.559 nan 8.270 nan 0.000 0.418 119 T N -0.847 113.489 114.554 -0.363 0.000 2.821 119 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 119 T C 1.823 176.350 174.700 -0.287 0.000 1.046 119 T CA 1.107 62.947 62.100 -0.433 0.000 1.139 119 T CB -0.354 67.975 68.868 -0.897 0.000 0.871 119 T HN 0.296 nan 8.240 nan 0.000 0.454 120 L N 1.088 122.134 121.223 -0.296 0.000 2.046 120 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 120 L C 2.888 179.655 176.870 -0.173 0.000 1.077 120 L CA 1.805 56.525 54.840 -0.199 0.000 0.747 120 L CB -0.730 41.191 42.059 -0.230 0.000 0.896 120 L HN 0.343 nan 8.230 nan 0.000 0.432 121 Q N -0.887 118.737 119.800 -0.294 0.000 2.167 121 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 121 Q C 2.085 178.091 176.000 0.010 0.000 0.970 121 Q CA 1.393 57.078 55.803 -0.195 0.000 0.855 121 Q CB -0.036 28.532 28.738 -0.282 0.000 0.911 121 Q HN 0.557 nan 8.270 nan 0.000 0.438 122 K N 0.423 120.880 120.400 0.095 0.000 2.097 122 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 122 K C 2.085 178.946 176.600 0.434 0.000 1.050 122 K CA 1.143 57.633 56.287 0.339 0.000 0.938 122 K CB -0.080 32.673 32.500 0.420 0.000 0.718 122 K HN 0.054 nan 8.250 nan 0.000 0.442 123 Q N 1.591 121.593 119.800 0.336 0.000 2.061 123 Q HA -0.145 4.194 4.340 -0.000 0.000 0.204 123 Q C 1.987 178.072 176.000 0.142 0.000 0.984 123 Q CA 1.617 57.573 55.803 0.255 0.000 0.846 123 Q CB -0.339 28.553 28.738 0.256 0.000 0.902 123 Q HN 0.072 nan 8.270 nan 0.000 0.421 124 V N 0.543 120.511 119.914 0.091 0.000 2.255 124 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 124 V C 2.409 178.533 176.094 0.050 0.000 1.051 124 V CA 2.168 64.493 62.300 0.042 0.000 1.018 124 V CB -1.134 30.695 31.823 0.010 0.000 0.641 124 V HN 0.657 nan 8.190 nan 0.000 0.445 125 S N -0.843 114.927 115.700 0.116 0.000 2.382 125 S HA -0.275 4.195 4.470 -0.000 0.000 0.228 125 S C 1.967 176.590 174.600 0.037 0.000 1.027 125 S CA 1.780 60.066 58.200 0.144 0.000 0.991 125 S CB -0.805 62.556 63.200 0.268 0.000 0.823 125 S HN 0.644 nan 8.310 nan 0.000 0.469 126 Y N 2.802 122.958 120.300 -0.241 0.000 2.133 126 Y HA -0.095 4.455 4.550 -0.000 0.000 0.287 126 Y C 2.605 178.214 175.900 -0.486 0.000 1.134 126 Y CA 1.686 59.268 58.100 -0.863 0.000 1.133 126 Y CB -0.720 37.076 38.460 -1.108 0.000 0.987 126 Y HN 0.278 nan 8.280 nan 0.000 0.502 127 S N 0.666 116.261 115.700 -0.175 0.000 2.383 127 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 127 S C 2.003 176.510 174.600 -0.155 0.000 1.030 127 S CA 1.725 59.820 58.200 -0.176 0.000 1.002 127 S CB -0.574 62.574 63.200 -0.086 0.000 0.829 127 S HN 0.457 nan 8.310 nan 0.000 0.467 128 L N 0.728 121.888 121.223 -0.106 0.000 2.109 128 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 128 L C 2.773 179.632 176.870 -0.018 0.000 1.086 128 L CA 1.024 55.852 54.840 -0.020 0.000 0.760 128 L CB -0.626 41.435 42.059 0.003 0.000 0.910 128 L HN 0.328 nan 8.230 nan 0.000 0.437 129 A N -0.065 122.682 122.820 -0.122 0.000 1.898 129 A HA -0.232 4.087 4.320 -0.000 0.000 0.216 129 A C 2.386 179.890 177.584 -0.133 0.000 1.181 129 A CA 1.710 53.677 52.037 -0.117 0.000 0.620 129 A CB -0.386 18.523 19.000 -0.152 0.000 0.819 129 A HN 0.269 nan 8.150 nan 0.000 0.442 130 K N -1.564 118.660 120.400 -0.292 0.000 2.026 130 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 130 K C 1.819 178.419 176.600 -0.000 0.000 1.048 130 K CA 1.653 57.817 56.287 -0.204 0.000 0.929 130 K CB -0.346 31.855 32.500 -0.499 0.000 0.713 130 K HN 0.376 nan 8.250 nan 0.000 0.439 131 F N 2.781 122.629 119.950 -0.171 0.000 2.095 131 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 131 F C 2.174 177.976 175.800 0.002 0.000 1.104 131 F CA 1.679 59.623 58.000 -0.093 0.000 1.232 131 F CB -0.673 38.272 39.000 -0.091 0.000 0.987 131 F HN 0.189 nan 8.300 nan 0.000 0.475 132 N N 0.329 119.030 118.700 0.002 0.000 2.069 132 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 132 N C 1.374 176.857 175.510 -0.046 0.000 1.031 132 N CA 2.050 55.063 53.050 -0.062 0.000 0.852 132 N CB -0.332 38.157 38.487 0.003 0.000 1.018 132 N HN 0.290 nan 8.380 nan 0.000 0.423 133 D N -0.510 119.914 120.400 0.040 0.000 2.162 133 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 133 D C 1.716 178.058 176.300 0.070 0.000 0.967 133 D CA 0.458 54.494 54.000 0.059 0.000 0.840 133 D CB -0.477 40.375 40.800 0.087 0.000 0.972 133 D HN 0.250 nan 8.370 nan 0.000 0.482 134 F N 1.257 121.153 119.950 -0.089 0.000 2.234 134 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 134 F C 2.523 178.247 175.800 -0.126 0.000 1.087 134 F CA 0.828 58.779 58.000 -0.081 0.000 1.340 134 F CB -0.260 38.702 39.000 -0.064 0.000 1.031 134 F HN -0.130 nan 8.300 nan 0.000 0.500 135 S N -0.567 115.096 115.700 -0.062 0.000 2.446 135 S HA -0.020 4.449 4.470 -0.000 0.000 0.225 135 S C 1.897 176.434 174.600 -0.104 0.000 1.016 135 S CA 0.371 58.469 58.200 -0.170 0.000 0.943 135 S CB -0.155 62.790 63.200 -0.426 0.000 0.786 135 S HN 0.175 nan 8.310 nan 0.000 0.508 136 I N 2.041 122.564 120.570 -0.077 0.000 2.584 136 I HA 0.101 4.271 4.170 -0.000 0.000 0.255 136 I C 0.605 176.709 176.117 -0.023 0.000 1.145 136 I CA 0.947 62.214 61.300 -0.055 0.000 1.462 136 I CB 0.107 38.076 38.000 -0.051 0.000 1.102 136 I HN 0.116 nan 8.210 nan 0.000 0.433 137 N N 0.475 119.177 118.700 0.003 0.000 2.598 137 N HA 0.245 4.985 4.740 -0.000 0.000 0.309 137 N C 0.636 176.173 175.510 0.045 0.000 1.645 137 N CA 0.641 53.722 53.050 0.051 0.000 0.936 137 N CB 0.734 39.306 38.487 0.142 0.000 1.323 137 N HN 0.338 nan 8.380 nan 0.000 0.497 138 G N 1.933 110.740 108.800 0.012 0.000 2.602 138 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.317 138 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.317 138 G C 1.062 175.952 174.900 -0.016 0.000 1.327 138 G CA 0.247 45.348 45.100 0.001 0.000 0.971 138 G HN 0.284 nan 8.290 nan 0.000 0.540 139 K N -0.451 119.935 120.400 -0.023 0.000 2.167 139 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 139 K C 2.676 179.219 176.600 -0.095 0.000 1.052 139 K CA 0.850 57.109 56.287 -0.046 0.000 0.956 139 K CB -0.462 32.021 32.500 -0.029 0.000 0.735 139 K HN 0.430 nan 8.250 nan 0.000 0.451 140 L N 0.459 121.620 121.223 -0.105 0.000 1.990 140 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 140 L C 2.241 178.952 176.870 -0.265 0.000 1.072 140 L CA 2.014 56.724 54.840 -0.216 0.000 0.755 140 L CB -1.017 40.862 42.059 -0.301 0.000 0.889 140 L HN 0.266 nan 8.230 nan 0.000 0.432 141 G N -0.801 107.925 108.800 -0.123 0.000 2.476 141 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 141 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 141 G C 1.604 176.339 174.900 -0.274 0.000 1.164 141 G CA 1.124 46.193 45.100 -0.052 0.000 0.768 141 G HN 0.520 nan 8.290 nan 0.000 0.560 142 S N 0.937 116.441 115.700 -0.327 0.000 2.365 142 S HA -0.161 4.308 4.470 -0.000 0.000 0.225 142 S C 2.232 176.473 174.600 -0.598 0.000 1.039 142 S CA 1.407 59.241 58.200 -0.610 0.000 1.033 142 S CB -0.240 62.824 63.200 -0.228 0.000 0.887 142 S HN 0.270 nan 8.310 nan 0.000 0.447 143 I N 1.692 122.075 120.570 -0.311 0.000 2.202 143 I HA -0.106 4.063 4.170 -0.000 0.000 0.242 143 I C 2.622 178.610 176.117 -0.215 0.000 1.091 143 I CA 0.239 61.408 61.300 -0.218 0.000 1.368 143 I CB -2.105 35.801 38.000 -0.156 0.000 1.058 143 I HN 0.331 nan 8.210 nan 0.000 0.410 144 C N 0.811 119.984 119.300 -0.213 0.000 2.398 144 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 144 C C 3.214 178.134 174.990 -0.116 0.000 1.222 144 C CA 1.451 60.392 59.018 -0.128 0.000 1.746 144 C CB -1.065 26.615 27.740 -0.100 0.000 2.039 144 C HN 0.536 nan 8.230 nan 0.000 0.470 145 S N -0.017 115.529 115.700 -0.257 0.000 2.355 145 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 145 S C 1.830 176.384 174.600 -0.076 0.000 1.031 145 S CA 1.457 59.534 58.200 -0.205 0.000 0.993 145 S CB -0.523 62.389 63.200 -0.479 0.000 0.859 145 S HN 0.606 nan 8.310 nan 0.000 0.453 146 Q N 1.645 121.304 119.800 -0.236 0.000 2.045 146 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 146 Q C 1.940 177.992 176.000 0.088 0.000 0.991 146 Q CA 1.667 57.534 55.803 0.106 0.000 0.851 146 Q CB -0.820 27.968 28.738 0.082 0.000 0.911 146 Q HN 0.561 nan 8.270 nan 0.000 0.418 147 L N -0.229 120.980 121.223 -0.022 0.000 2.131 147 L HA -0.136 4.203 4.340 -0.000 0.000 0.210 147 L C 2.432 179.304 176.870 0.002 0.000 1.092 147 L CA 0.822 55.631 54.840 -0.053 0.000 0.759 147 L CB -0.442 41.534 42.059 -0.137 0.000 0.903 147 L HN 0.289 nan 8.230 nan 0.000 0.435 148 L N -0.340 120.918 121.223 0.058 0.000 2.109 148 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 148 L C 2.412 179.401 176.870 0.198 0.000 1.086 148 L CA 1.175 56.090 54.840 0.125 0.000 0.760 148 L CB -0.010 42.164 42.059 0.192 0.000 0.910 148 L HN 0.078 nan 8.230 nan 0.000 0.437 149 I N -0.269 120.462 120.570 0.269 0.000 2.099 149 I HA -0.363 3.807 4.170 -0.000 0.000 0.239 149 I C 2.393 178.629 176.117 0.198 0.000 1.066 149 I CA 1.661 63.178 61.300 0.360 0.000 1.324 149 I CB -0.395 37.878 38.000 0.454 0.000 1.037 149 I HN 0.245 nan 8.210 nan 0.000 0.401 150 L N 0.075 121.400 121.223 0.169 0.000 2.137 150 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 150 L C 2.545 179.458 176.870 0.072 0.000 1.085 150 L CA 1.681 56.598 54.840 0.128 0.000 0.760 150 L CB -0.974 41.116 42.059 0.051 0.000 0.893 150 L HN 0.358 nan 8.230 nan 0.000 0.434 151 T N -2.099 112.443 114.554 -0.019 0.000 2.770 151 T HA -0.163 4.187 4.350 -0.000 0.000 0.263 151 T C 1.701 176.274 174.700 -0.213 0.000 1.039 151 T CA 1.006 63.036 62.100 -0.116 0.000 1.142 151 T CB -0.281 68.483 68.868 -0.175 0.000 0.868 151 T HN 0.181 nan 8.240 nan 0.000 0.435 152 Y N 1.403 121.501 120.300 -0.337 0.000 2.314 152 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 152 Y C 0.799 176.404 175.900 -0.492 0.000 1.129 152 Y CA 0.206 57.986 58.100 -0.533 0.000 1.201 152 Y CB 0.292 38.041 38.460 -1.186 0.000 0.999 152 Y HN -0.043 nan 8.280 nan 0.000 0.541 153 V N -0.611 119.060 119.914 -0.404 0.000 2.483 153 V HA 0.296 4.416 4.120 -0.000 0.000 0.297 153 V C -1.549 173.952 176.094 -0.990 0.000 1.027 153 V CA -1.113 60.802 62.300 -0.642 0.000 0.855 153 V CB 1.042 32.412 31.823 -0.756 0.000 0.995 153 V HN 0.278 nan 8.190 nan 0.000 0.424 154 Y N 2.001 122.267 120.300 -0.057 0.000 4.031 154 Y HA 0.286 4.836 4.550 -0.000 0.000 0.251 154 Y C 0.383 176.231 175.900 -0.087 0.000 1.791 154 Y CA 0.259 58.309 58.100 -0.083 0.000 2.048 154 Y CB -1.449 36.931 38.460 -0.132 0.000 1.713 154 Y HN 1.159 nan 8.280 nan 0.000 0.664 155 G N 0.282 109.094 108.800 0.019 0.000 2.519 155 G HA2 0.629 4.588 3.960 -0.000 0.000 0.292 155 G HA3 0.629 4.588 3.960 -0.000 0.000 0.292 155 G C -1.625 173.257 174.900 -0.031 0.000 1.507 155 G CA -1.242 43.846 45.100 -0.020 0.000 0.806 155 G HN -0.019 nan 8.290 nan 0.000 0.523 156 K N 0.286 120.675 120.400 -0.018 0.000 2.426 156 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 156 K C -0.941 175.658 176.600 -0.001 0.000 0.941 156 K CA -0.983 55.297 56.287 -0.012 0.000 0.808 156 K CB 2.849 35.352 32.500 0.004 0.000 1.265 156 K HN 0.578 nan 8.250 nan 0.000 0.432 157 E N 1.073 121.265 120.200 -0.013 0.000 2.265 157 E HA 0.133 4.483 4.350 -0.000 0.000 0.272 157 E C -0.867 175.739 176.600 0.009 0.000 1.067 157 E CA 0.583 56.978 56.400 -0.009 0.000 0.900 157 E CB 0.534 30.216 29.700 -0.030 0.000 1.017 157 E HN 0.348 nan 8.360 nan 0.000 0.431 158 T N 4.929 119.501 114.554 0.030 0.000 2.916 158 T HA 0.336 4.686 4.350 -0.000 0.000 0.292 158 T C -1.971 172.726 174.700 -0.005 0.000 1.064 158 T CA -1.496 60.625 62.100 0.034 0.000 1.011 158 T CB 1.505 70.441 68.868 0.113 0.000 1.152 158 T HN 0.286 nan 8.240 nan 0.000 0.510 159 P HA 0.058 nan 4.420 nan 0.000 0.230 159 P C -0.046 177.188 177.300 -0.110 0.000 1.158 159 P CA 0.812 63.874 63.100 -0.063 0.000 0.769 159 P CB 0.049 31.712 31.700 -0.062 0.000 0.807 160 D N -1.132 119.157 120.400 -0.185 0.000 2.342 160 D HA 0.383 5.023 4.640 -0.000 0.000 0.221 160 D C 1.071 177.258 176.300 -0.187 0.000 1.101 160 D CA 0.336 54.133 54.000 -0.339 0.000 0.837 160 D CB 0.096 40.388 40.800 -0.848 0.000 0.938 160 D HN 0.101 nan 8.370 nan 0.000 0.508 161 G N 0.569 109.358 108.800 -0.018 0.000 2.466 161 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.316 161 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.316 161 G C -0.862 174.130 174.900 0.153 0.000 1.270 161 G CA -1.103 44.041 45.100 0.073 0.000 0.982 161 G HN 0.143 nan 8.290 nan 0.000 0.506 162 I N 1.584 122.218 120.570 0.106 0.000 2.363 162 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 162 I C 0.962 177.118 176.117 0.065 0.000 1.075 162 I CA -0.008 61.324 61.300 0.054 0.000 1.333 162 I CB 0.935 38.912 38.000 -0.038 0.000 1.415 162 I HN 0.509 nan 8.210 nan 0.000 0.502 163 K N 5.679 126.106 120.400 0.045 0.000 2.118 163 K HA 0.380 4.700 4.320 -0.000 0.000 0.264 163 K C -0.441 176.073 176.600 -0.142 0.000 1.000 163 K CA -0.840 55.344 56.287 -0.171 0.000 0.929 163 K CB 0.996 33.427 32.500 -0.116 0.000 1.021 163 K HN 0.346 nan 8.250 nan 0.000 0.463 164 I N 3.340 123.788 120.570 -0.202 0.000 2.329 164 I HA -0.033 4.136 4.170 -0.000 0.000 0.295 164 I C 0.450 176.522 176.117 -0.076 0.000 1.109 164 I CA 0.482 61.728 61.300 -0.091 0.000 1.297 164 I CB 0.523 38.501 38.000 -0.037 0.000 1.433 164 I HN 0.533 nan 8.210 nan 0.000 0.509 165 T N 4.643 119.183 114.554 -0.023 0.000 3.540 165 T HA 0.496 4.846 4.350 -0.000 0.000 0.269 165 T C -0.366 174.328 174.700 -0.009 0.000 1.481 165 T CA -0.527 61.567 62.100 -0.009 0.000 1.224 165 T CB -0.485 68.394 68.868 0.019 0.000 1.192 165 T HN 0.219 nan 8.240 nan 0.000 0.756 166 L N 1.492 122.682 121.223 -0.055 0.000 2.436 166 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 166 L C 0.778 177.592 176.870 -0.093 0.000 0.974 166 L CA -0.184 54.579 54.840 -0.129 0.000 0.826 166 L CB 1.993 43.920 42.059 -0.220 0.000 1.291 166 L HN 0.288 nan 8.230 nan 0.000 0.406 167 D N 2.487 122.831 120.400 -0.093 0.000 3.725 167 D HA -0.326 4.314 4.640 -0.000 0.000 0.413 167 D C 0.802 177.090 176.300 -0.021 0.000 1.205 167 D CA 2.655 56.629 54.000 -0.044 0.000 1.211 167 D CB 0.207 40.985 40.800 -0.036 0.000 0.901 167 D HN 0.718 nan 8.370 nan 0.000 0.578 168 N N -1.814 116.881 118.700 -0.010 0.000 2.631 168 N HA 0.051 4.791 4.740 -0.000 0.000 0.255 168 N C -0.231 175.297 175.510 0.031 0.000 1.037 168 N CA 0.307 53.364 53.050 0.012 0.000 0.919 168 N CB 0.292 38.794 38.487 0.026 0.000 1.708 168 N HN 0.242 nan 8.380 nan 0.000 0.530 169 L N 2.219 123.468 121.223 0.043 0.000 3.639 169 L HA -0.181 4.159 4.340 -0.000 0.000 0.648 169 L C 0.091 177.045 176.870 0.140 0.000 1.130 169 L CA 0.525 55.414 54.840 0.082 0.000 1.057 169 L CB -1.755 40.340 42.059 0.060 0.000 1.428 169 L HN 0.488 nan 8.230 nan 0.000 0.829 170 T N -0.219 114.409 114.554 0.124 0.000 2.888 170 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 170 T C 1.418 176.205 174.700 0.146 0.000 1.013 170 T CA -0.230 61.950 62.100 0.133 0.000 0.938 170 T CB 0.756 69.674 68.868 0.083 0.000 1.298 170 T HN 0.277 nan 8.240 nan 0.000 0.580 171 M N -0.038 119.632 119.600 0.116 0.000 2.175 171 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 171 M C 2.426 178.772 176.300 0.077 0.000 1.063 171 M CA 1.498 56.858 55.300 0.100 0.000 1.119 171 M CB -1.644 30.992 32.600 0.061 0.000 1.377 171 M HN 0.821 nan 8.290 nan 0.000 0.415 172 Q N 0.801 120.639 119.800 0.063 0.000 2.234 172 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 172 Q C 0.050 176.087 176.000 0.062 0.000 0.980 172 Q CA 0.944 56.779 55.803 0.053 0.000 0.869 172 Q CB 0.226 28.989 28.738 0.043 0.000 0.912 172 Q HN 0.371 nan 8.270 nan 0.000 0.436 173 E N 0.675 120.924 120.200 0.081 0.000 2.392 173 E HA 0.072 4.421 4.350 -0.000 0.000 0.307 173 E C -0.744 175.925 176.600 0.114 0.000 1.505 173 E CA 0.125 56.583 56.400 0.096 0.000 1.716 173 E CB 0.039 29.806 29.700 0.112 0.000 1.450 173 E HN 0.203 nan 8.360 nan 0.000 0.484 174 L N 0.248 121.526 121.223 0.092 0.000 2.861 174 L HA 0.277 4.617 4.340 -0.000 0.000 0.290 174 L C 0.683 177.599 176.870 0.077 0.000 1.346 174 L CA -0.349 54.550 54.840 0.098 0.000 0.779 174 L CB 1.421 43.534 42.059 0.090 0.000 1.143 174 L HN 0.149 nan 8.230 nan 0.000 0.548 185 A N 0.766 123.591 122.820 0.008 0.000 3.061 185 A HA -0.140 4.179 4.320 -0.000 0.000 0.244 185 A C 0.315 177.901 177.584 0.003 0.000 1.357 185 A CA 0.596 52.635 52.037 0.004 0.000 0.889 185 A CB -2.372 16.628 19.000 -0.000 0.000 1.092 185 A HN 1.849 nan 8.150 nan 0.000 0.694 186 V N -2.466 117.451 119.914 0.005 0.000 2.356 186 V HA 0.707 4.827 4.120 -0.000 0.000 0.258 186 V C 0.625 176.720 176.094 0.001 0.000 1.065 186 V CA 0.292 62.594 62.300 0.004 0.000 0.935 186 V CB 0.041 31.868 31.823 0.007 0.000 1.061 186 V HN 2.050 nan 8.190 nan 0.000 0.484 187 S N 3.850 119.549 115.700 -0.001 0.000 3.488 187 S HA -0.153 4.317 4.470 -0.000 0.000 0.492 187 S C 0.360 174.957 174.600 -0.006 0.000 0.779 187 S CA -0.133 58.065 58.200 -0.003 0.000 1.378 187 S CB -0.645 62.554 63.200 -0.003 0.000 0.924 187 S HN 0.914 nan 8.310 nan 0.000 0.719 188 R N 3.921 124.418 120.500 -0.006 0.000 2.612 188 R HA 0.220 4.560 4.340 -0.000 0.000 0.273 188 R C 1.329 177.623 176.300 -0.010 0.000 1.376 188 R CA -0.086 56.010 56.100 -0.006 0.000 1.171 188 R CB -0.403 29.895 30.300 -0.004 0.000 1.151 188 R HN 0.681 nan 8.270 nan 0.000 0.560 189 I N 1.681 122.241 120.570 -0.017 0.000 3.251 189 I HA -0.157 4.013 4.170 -0.000 0.000 0.277 189 I C 2.077 178.174 176.117 -0.033 0.000 1.268 189 I CA 0.231 61.514 61.300 -0.027 0.000 1.449 189 I CB -0.098 37.880 38.000 -0.037 0.000 1.083 189 I HN 0.391 nan 8.210 nan 0.000 0.464 190 I N 0.438 120.996 120.570 -0.021 0.000 2.315 190 I HA -0.356 3.814 4.170 -0.000 0.000 0.251 190 I C 2.580 178.704 176.117 0.011 0.000 1.125 190 I CA 1.462 62.760 61.300 -0.004 0.000 1.392 190 I CB -0.138 37.881 38.000 0.032 0.000 1.065 190 I HN 0.140 nan 8.210 nan 0.000 0.424 191 S N 0.015 115.717 115.700 0.003 0.000 2.356 191 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 191 S C 2.121 176.713 174.600 -0.014 0.000 1.032 191 S CA 1.737 59.938 58.200 0.002 0.000 1.005 191 S CB -0.305 62.892 63.200 -0.005 0.000 0.867 191 S HN 0.514 nan 8.310 nan 0.000 0.449 192 K N 0.378 120.760 120.400 -0.029 0.000 2.439 192 K HA 0.155 4.475 4.320 -0.000 0.000 0.197 192 K C 1.713 178.259 176.600 -0.089 0.000 1.041 192 K CA 0.405 56.662 56.287 -0.049 0.000 0.970 192 K CB -0.062 32.413 32.500 -0.042 0.000 0.773 192 K HN 0.363 nan 8.250 nan 0.000 0.479 193 L N 0.293 121.464 121.223 -0.088 0.000 2.109 193 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 193 L C 2.120 178.941 176.870 -0.081 0.000 1.086 193 L CA 1.149 55.912 54.840 -0.129 0.000 0.760 193 L CB -0.218 41.781 42.059 -0.101 0.000 0.910 193 L HN 0.098 nan 8.230 nan 0.000 0.437 194 K N -0.158 120.232 120.400 -0.016 0.000 2.025 194 K HA -0.220 4.099 4.320 -0.000 0.000 0.207 194 K C 2.099 178.691 176.600 -0.013 0.000 1.049 194 K CA 1.247 57.544 56.287 0.018 0.000 0.933 194 K CB -0.203 32.329 32.500 0.053 0.000 0.714 194 K HN 0.266 nan 8.250 nan 0.000 0.438 195 Q N 1.479 121.264 119.800 -0.026 0.000 2.077 195 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 195 Q C 1.737 177.705 176.000 -0.053 0.000 0.989 195 Q CA 1.778 57.562 55.803 -0.033 0.000 0.853 195 Q CB 0.029 28.748 28.738 -0.031 0.000 0.907 195 Q HN 0.215 nan 8.270 nan 0.000 0.418 196 E N 0.023 120.168 120.200 -0.092 0.000 2.338 196 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 196 E C -0.354 176.177 176.600 -0.115 0.000 1.007 196 E CA 0.557 56.879 56.400 -0.130 0.000 0.849 196 E CB 0.297 29.846 29.700 -0.251 0.000 0.774 196 E HN 0.182 nan 8.360 nan 0.000 0.506 197 K N -1.218 119.131 120.400 -0.084 0.000 3.200 197 K HA -0.152 4.168 4.320 -0.000 0.000 0.272 197 K C 0.329 176.893 176.600 -0.061 0.000 1.150 197 K CA 0.538 56.796 56.287 -0.049 0.000 0.801 197 K CB -2.092 30.387 32.500 -0.035 0.000 1.269 197 K HN 0.094 nan 8.250 nan 0.000 0.500 198 V N -0.134 119.721 119.914 -0.099 0.000 2.685 198 V HA 0.077 4.197 4.120 -0.000 0.000 0.244 198 V C 1.304 177.391 176.094 -0.011 0.000 1.054 198 V CA 1.518 63.760 62.300 -0.097 0.000 1.076 198 V CB -0.091 31.593 31.823 -0.232 0.000 0.725 198 V HN 0.459 nan 8.190 nan 0.000 0.467 199 I N -2.495 118.092 120.570 0.028 0.000 2.892 199 I HA 0.813 4.983 4.170 -0.000 0.000 0.306 199 I C -1.101 175.143 176.117 0.212 0.000 1.078 199 I CA -0.937 60.449 61.300 0.142 0.000 1.032 199 I CB 2.305 40.391 38.000 0.143 0.000 1.229 199 I HN -0.263 nan 8.210 nan 0.000 0.435 200 V N 3.156 123.263 119.914 0.321 0.000 2.971 200 V HA 0.347 4.467 4.120 -0.000 0.000 0.309 200 V C -1.625 174.643 176.094 0.290 0.000 1.130 200 V CA -0.581 61.877 62.300 0.264 0.000 0.964 200 V CB 2.310 34.235 31.823 0.170 0.000 1.029 200 V HN 0.686 nan 8.190 nan 0.000 0.427 201 Y N 4.072 124.383 120.300 0.018 0.000 2.334 201 Y HA 0.695 5.245 4.550 -0.000 0.000 0.336 201 Y C -0.032 175.857 175.900 -0.018 0.000 0.960 201 Y CA -0.262 57.742 58.100 -0.160 0.000 1.164 201 Y CB 0.997 39.256 38.460 -0.335 0.000 1.155 201 Y HN 0.586 nan 8.280 nan 0.000 0.478 202 K N 4.047 124.324 120.400 -0.205 0.000 2.532 202 K HA 0.288 4.607 4.320 -0.000 0.000 0.265 202 K C -1.133 175.373 176.600 -0.157 0.000 0.948 202 K CA -1.202 55.045 56.287 -0.067 0.000 0.842 202 K CB 1.727 34.240 32.500 0.023 0.000 1.392 202 K HN 0.697 nan 8.250 nan 0.000 0.436 203 N N 1.903 120.543 118.700 -0.100 0.000 2.637 203 N HA -0.229 4.511 4.740 -0.000 0.000 0.287 203 N C -0.727 174.667 175.510 -0.194 0.000 1.130 203 N CA 0.962 53.961 53.050 -0.086 0.000 0.764 203 N CB -0.575 37.909 38.487 -0.005 0.000 0.935 203 N HN 0.832 nan 8.380 nan 0.000 0.558 204 S N -2.397 113.168 115.700 -0.226 0.000 3.017 204 S HA -0.266 4.203 4.470 -0.000 0.000 0.283 204 S C 0.308 174.683 174.600 -0.374 0.000 1.304 204 S CA 1.489 59.574 58.200 -0.192 0.000 1.224 204 S CB -0.987 62.164 63.200 -0.081 0.000 1.480 204 S HN 0.763 nan 8.310 nan 0.000 0.698 205 C N 0.021 118.920 119.300 -0.669 0.000 2.994 205 C HA 0.761 5.221 4.460 -0.000 0.000 0.304 205 C C -0.327 174.156 174.990 -0.846 0.000 1.273 205 C CA -0.952 57.699 59.018 -0.611 0.000 1.537 205 C CB 1.112 28.562 27.740 -0.483 0.000 2.001 205 C HN 0.390 nan 8.230 nan 0.000 0.471 206 F N 1.521 121.149 119.950 -0.538 0.000 2.404 206 F HA 0.523 5.049 4.527 -0.000 0.000 0.339 206 F C -0.282 175.151 175.800 -0.612 0.000 1.105 206 F CA -0.064 57.711 58.000 -0.374 0.000 1.087 206 F CB 0.650 39.575 39.000 -0.126 0.000 1.143 206 F HN 0.471 nan 8.300 nan 0.000 0.491 207 Y N 2.780 123.212 120.300 0.219 0.000 2.328 207 Y HA 0.455 5.005 4.550 -0.000 0.000 0.333 207 Y C -0.342 175.619 175.900 0.102 0.000 0.958 207 Y CA -1.113 57.046 58.100 0.098 0.000 1.167 207 Y CB 1.240 39.716 38.460 0.027 0.000 1.151 207 Y HN 0.137 nan 8.280 nan 0.000 0.470 208 V N 5.022 125.020 119.914 0.140 0.000 2.439 208 V HA 0.048 4.167 4.120 -0.000 0.000 0.271 208 V C 0.536 176.673 176.094 0.072 0.000 1.040 208 V CA 0.106 62.446 62.300 0.065 0.000 1.002 208 V CB 1.099 32.913 31.823 -0.015 0.000 1.000 208 V HN 0.853 nan 8.190 nan 0.000 0.477 209 Q N 3.435 123.270 119.800 0.060 0.000 2.378 209 Q HA 0.152 4.492 4.340 -0.000 0.000 0.229 209 Q C 0.687 176.694 176.000 0.013 0.000 0.882 209 Q CA 0.258 56.081 55.803 0.034 0.000 0.936 209 Q CB 0.777 29.533 28.738 0.030 0.000 1.092 209 Q HN 0.802 nan 8.270 nan 0.000 0.535 210 N N 0.988 119.698 118.700 0.016 0.000 2.762 210 N HA 0.110 4.850 4.740 -0.000 0.000 0.252 210 N C 0.275 175.821 175.510 0.059 0.000 1.269 210 N CA -0.039 53.031 53.050 0.033 0.000 0.799 210 N CB 0.814 39.323 38.487 0.037 0.000 1.173 210 N HN -0.056 nan 8.380 nan 0.000 0.516 211 L N 2.542 123.776 121.223 0.018 0.000 2.083 211 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 211 L C 1.448 178.352 176.870 0.057 0.000 1.083 211 L CA 1.931 56.771 54.840 -0.000 0.000 0.752 211 L CB -0.224 41.783 42.059 -0.086 0.000 0.899 211 L HN 0.549 nan 8.230 nan 0.000 0.433 212 D N -1.621 118.816 120.400 0.062 0.000 2.218 212 D HA -0.271 4.369 4.640 -0.000 0.000 0.204 212 D C 1.940 178.315 176.300 0.125 0.000 0.976 212 D CA 1.420 55.466 54.000 0.076 0.000 0.853 212 D CB -0.193 40.638 40.800 0.052 0.000 0.939 212 D HN 0.471 nan 8.370 nan 0.000 0.481 213 Y N 1.677 122.010 120.300 0.054 0.000 2.181 213 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 213 Y C 2.360 178.357 175.900 0.161 0.000 1.146 213 Y CA 1.100 59.262 58.100 0.103 0.000 1.164 213 Y CB -0.293 38.212 38.460 0.075 0.000 0.982 213 Y HN -0.120 nan 8.280 nan 0.000 0.515 214 L N 0.104 121.480 121.223 0.254 0.000 2.079 214 L HA -0.271 4.068 4.340 -0.000 0.000 0.210 214 L C 2.185 179.139 176.870 0.141 0.000 1.081 214 L CA 1.761 56.708 54.840 0.178 0.000 0.752 214 L CB -0.574 41.559 42.059 0.124 0.000 0.896 214 L HN 0.211 nan 8.230 nan 0.000 0.433 215 K N -0.203 120.271 120.400 0.122 0.000 2.365 215 K HA -0.141 4.179 4.320 -0.000 0.000 0.199 215 K C 2.101 178.730 176.600 0.047 0.000 1.045 215 K CA 0.576 56.939 56.287 0.127 0.000 0.962 215 K CB -0.123 32.468 32.500 0.151 0.000 0.759 215 K HN 0.258 nan 8.250 nan 0.000 0.469 216 R N 0.383 120.860 120.500 -0.038 0.000 2.090 216 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 216 R C 1.185 177.303 176.300 -0.304 0.000 1.110 216 R CA 1.207 57.187 56.100 -0.200 0.000 0.973 216 R CB -0.010 30.083 30.300 -0.345 0.000 0.869 216 R HN 0.171 nan 8.270 nan 0.000 0.440 217 Y N -1.182 119.026 120.300 -0.153 0.000 2.490 217 Y HA 0.283 4.833 4.550 -0.000 0.000 0.281 217 Y C 0.609 176.465 175.900 -0.075 0.000 1.174 217 Y CA 0.438 58.461 58.100 -0.129 0.000 1.295 217 Y CB 1.017 39.381 38.460 -0.159 0.000 1.062 217 Y HN 0.135 nan 8.280 nan 0.000 0.522 218 A N -0.344 122.522 122.820 0.076 0.000 3.106 218 A HA 0.304 4.624 4.320 -0.000 0.000 0.227 218 A C -1.942 175.704 177.584 0.104 0.000 0.920 218 A CA -0.711 51.379 52.037 0.088 0.000 1.088 218 A CB -0.028 19.045 19.000 0.122 0.000 1.233 218 A HN -0.023 nan 8.150 nan 0.000 0.503 219 P HA -0.192 nan 4.420 nan 0.000 0.216 219 P C 1.132 178.490 177.300 0.096 0.000 1.153 219 P CA 1.280 64.425 63.100 0.076 0.000 0.848 219 P CB 0.231 31.947 31.700 0.027 0.000 0.787 220 K N -0.015 120.426 120.400 0.069 0.000 2.025 220 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 220 K C 2.453 179.112 176.600 0.098 0.000 1.049 220 K CA 0.874 57.202 56.287 0.068 0.000 0.933 220 K CB -1.128 31.393 32.500 0.035 0.000 0.714 220 K HN 0.245 nan 8.250 nan 0.000 0.438 221 L N 1.009 122.284 121.223 0.086 0.000 2.127 221 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 221 L C 2.169 179.212 176.870 0.288 0.000 1.089 221 L CA 1.382 56.289 54.840 0.112 0.000 0.757 221 L CB -0.372 41.770 42.059 0.138 0.000 0.899 221 L HN 0.210 nan 8.230 nan 0.000 0.434 222 D N -0.444 120.120 120.400 0.274 0.000 2.110 222 D HA -0.224 4.416 4.640 -0.000 0.000 0.202 222 D C 2.085 178.520 176.300 0.224 0.000 0.975 222 D CA 1.100 55.284 54.000 0.308 0.000 0.839 222 D CB 0.117 41.112 40.800 0.325 0.000 0.996 222 D HN 0.306 nan 8.370 nan 0.000 0.464 223 E N -0.511 119.789 120.200 0.166 0.000 2.048 223 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 223 E C 2.039 178.662 176.600 0.038 0.000 1.021 223 E CA 1.452 57.916 56.400 0.106 0.000 0.825 223 E CB -0.682 29.074 29.700 0.093 0.000 0.756 223 E HN 0.544 nan 8.360 nan 0.000 0.454 224 W N 0.313 121.555 121.300 -0.097 0.000 2.305 224 W HA -0.218 4.442 4.660 -0.000 0.000 0.308 224 W C 1.372 177.757 176.519 -0.224 0.000 1.226 224 W CA 1.618 58.855 57.345 -0.180 0.000 1.253 224 W CB -0.391 28.930 29.460 -0.232 0.000 1.146 224 W HN 0.120 nan 8.180 nan 0.000 0.507 225 F N -0.407 119.643 119.950 0.166 0.000 2.733 225 F HA -0.002 4.524 4.527 -0.000 0.000 0.301 225 F C 0.965 176.657 175.800 -0.181 0.000 1.240 225 F CA 1.074 59.022 58.000 -0.087 0.000 1.432 225 F CB -0.982 37.782 39.000 -0.393 0.000 1.089 225 F HN 0.100 nan 8.300 nan 0.000 0.533 226 Y N -2.150 117.916 120.300 -0.390 0.000 3.315 226 Y HA 0.128 4.678 4.550 -0.000 0.000 0.189 226 Y C 1.476 177.066 175.900 -0.516 0.000 0.984 226 Y CA -0.239 57.483 58.100 -0.629 0.000 1.679 226 Y CB -0.522 37.074 38.460 -1.439 0.000 1.450 226 Y HN -0.140 nan 8.280 nan 0.000 0.351 227 L N 1.594 122.309 121.223 -0.847 0.000 1.997 227 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 227 L C 1.341 177.855 176.870 -0.593 0.000 1.074 227 L CA 1.745 56.154 54.840 -0.719 0.000 0.763 227 L CB -0.708 41.085 42.059 -0.444 0.000 0.890 227 L HN 0.431 nan 8.230 nan 0.000 0.434 231 A N 1.397 124.341 122.820 0.206 0.000 1.877 231 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 231 A C 2.174 179.886 177.584 0.215 0.000 1.186 231 A CA 2.930 55.080 52.037 0.188 0.000 0.620 231 A CB -1.441 17.632 19.000 0.123 0.000 0.822 231 A HN 0.530 nan 8.150 nan 0.000 0.443 232 T N -3.844 110.847 114.554 0.228 0.000 2.833 232 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 232 T C 1.435 176.362 174.700 0.378 0.000 1.054 232 T CA 1.238 63.493 62.100 0.257 0.000 1.135 232 T CB -0.511 68.519 68.868 0.269 0.000 0.869 232 T HN 0.600 nan 8.240 nan 0.000 0.466 233 W N 2.857 124.282 121.300 0.209 0.000 2.874 233 W HA 0.287 4.947 4.660 -0.000 0.000 0.242 233 W C 1.785 178.425 176.519 0.202 0.000 1.285 233 W CA -0.110 57.392 57.345 0.262 0.000 1.379 233 W CB -0.536 29.048 29.460 0.207 0.000 1.137 233 W HN 0.356 nan 8.180 nan 0.000 0.683 234 G N -1.109 107.767 108.800 0.127 0.000 2.649 234 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.199 234 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.199 234 G C 1.321 176.188 174.900 -0.054 0.000 1.085 234 G CA -0.206 44.866 45.100 -0.047 0.000 0.804 234 G HN 0.046 nan 8.290 nan 0.000 0.671 235 K N 0.371 120.768 120.400 -0.006 0.000 2.288 235 K HA 0.203 4.523 4.320 -0.000 0.000 0.201 235 K C 1.550 178.103 176.600 -0.079 0.000 1.048 235 K CA 0.650 56.920 56.287 -0.029 0.000 0.956 235 K CB 0.065 32.563 32.500 -0.004 0.000 0.746 235 K HN 0.208 nan 8.250 nan 0.000 0.461 236 L N -0.244 120.901 121.223 -0.131 0.000 2.781 236 L HA 0.272 4.612 4.340 -0.000 0.000 0.245 236 L C -0.339 176.405 176.870 -0.210 0.000 1.118 236 L CA 0.238 54.966 54.840 -0.186 0.000 0.918 236 L CB -1.269 40.617 42.059 -0.288 0.000 1.246 236 L HN 0.239 nan 8.230 nan 0.000 0.526 237 N N 0.000 118.560 118.700 -0.233 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.872 53.050 -0.296 0.000 0.885 237 N CB 0.000 38.292 38.487 -0.325 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667