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 3ea5_1_C DATA FIRST_RESID 9 DATA SEQUENCE VQFKLVLVGD GGTGKTTFVK RHLTGEFEKK YVATLGVEVH PLVFHTNRGP DATA SEQUENCE IKFNVWDTAG QEKFGGLRDG YYIQAQCAII MFDVTSRVTY KNVPNWHRDL DATA SEQUENCE VRVCENIPIV LCGNKVDIKD RKVKAKSIVF HRKKNLQYYD ISAKSNYNFE DATA SEQUENCE KPFLWLARKL IGDPNLEFV 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.847 176.094 -0.411 0.000 1.182 9 V CA 0.000 62.143 62.300 -0.261 0.000 1.235 9 V CB 0.000 31.747 31.823 -0.128 0.000 1.184 10 Q N 3.248 122.675 119.800 -0.622 0.000 2.456 10 Q HA 0.894 5.239 4.340 0.009 0.000 0.284 10 Q C -1.995 173.485 176.000 -0.866 0.000 1.061 10 Q CA -0.909 54.525 55.803 -0.615 0.000 0.799 10 Q CB 3.157 31.751 28.738 -0.241 0.000 1.445 10 Q HN 0.380 nan 8.270 nan 0.000 0.411 11 F N 0.262 120.160 119.950 -0.086 0.000 2.556 11 F HA 0.449 4.981 4.527 0.009 0.000 0.314 11 F C -0.142 175.731 175.800 0.121 0.000 1.106 11 F CA -0.949 57.042 58.000 -0.015 0.000 0.911 11 F CB 2.335 41.280 39.000 -0.092 0.000 1.190 11 F HN 0.487 nan 8.300 nan 0.000 0.448 12 K N 3.825 124.399 120.400 0.290 0.000 2.297 12 K HA 0.530 4.855 4.320 0.009 0.000 0.286 12 K C -1.400 175.381 176.600 0.302 0.000 1.053 12 K CA -0.367 56.080 56.287 0.267 0.000 0.940 12 K CB 0.721 33.276 32.500 0.091 0.000 1.019 12 K HN 0.795 nan 8.250 nan 0.000 0.475 13 L N 6.357 127.808 121.223 0.381 0.000 2.343 13 L HA 0.364 4.710 4.340 0.009 0.000 0.278 13 L C -0.876 176.162 176.870 0.280 0.000 0.996 13 L CA -0.961 54.085 54.840 0.344 0.000 0.831 13 L CB 1.556 43.885 42.059 0.450 0.000 1.232 13 L HN 0.510 nan 8.230 nan 0.000 0.413 14 V N 3.226 123.234 119.914 0.157 0.000 2.465 14 V HA 0.496 4.621 4.120 0.009 0.000 0.279 14 V C -0.515 175.629 176.094 0.083 0.000 1.045 14 V CA -0.634 61.750 62.300 0.141 0.000 0.938 14 V CB 1.409 33.265 31.823 0.055 0.000 0.986 14 V HN 0.677 nan 8.190 nan 0.000 0.467 15 L N 7.431 128.719 121.223 0.109 0.000 2.287 15 L HA 0.847 5.192 4.340 0.009 0.000 0.287 15 L C -0.163 176.683 176.870 -0.039 0.000 1.022 15 L CA -0.110 54.749 54.840 0.032 0.000 0.814 15 L CB 1.359 43.473 42.059 0.092 0.000 1.217 15 L HN 0.935 nan 8.230 nan 0.000 0.420 16 V N 2.043 121.849 119.914 -0.181 0.000 3.130 16 V HA 1.135 5.261 4.120 0.009 0.000 0.310 16 V C -0.235 175.448 176.094 -0.685 0.000 1.158 16 V CA 0.041 62.089 62.300 -0.421 0.000 1.029 16 V CB 1.354 32.934 31.823 -0.405 0.000 1.057 16 V HN 1.248 nan 8.190 nan 0.000 0.436 17 G N 0.697 108.751 108.800 -1.244 0.000 2.350 17 G HA2 0.363 4.328 3.960 0.009 0.000 0.305 17 G HA3 0.363 4.328 3.960 0.009 0.000 0.305 17 G C -1.711 172.884 174.900 -0.509 0.000 1.479 17 G CA -0.657 43.796 45.100 -1.078 0.000 0.949 17 G HN 0.950 nan 8.290 nan 0.000 0.651 18 D N -0.040 120.445 120.400 0.141 0.000 2.443 18 D HA 0.418 5.063 4.640 0.009 0.000 0.234 18 D C 1.376 177.779 176.300 0.171 0.000 1.172 18 D CA 1.368 55.585 54.000 0.361 0.000 0.878 18 D CB 0.565 41.575 40.800 0.350 0.000 1.204 18 D HN 0.787 nan 8.370 nan 0.000 0.453 19 G N -0.218 108.713 108.800 0.217 0.000 2.414 19 G HA2 0.360 4.326 3.960 0.009 0.000 0.236 19 G HA3 0.360 4.326 3.960 0.009 0.000 0.236 19 G C 1.136 176.040 174.900 0.006 0.000 1.293 19 G CA 0.000 45.210 45.100 0.183 0.000 0.869 19 G HN 0.818 nan 8.290 nan 0.000 0.556 20 G N 0.934 109.623 108.800 -0.185 0.000 2.199 20 G HA2 -0.299 3.666 3.960 0.009 0.000 0.254 20 G HA3 -0.299 3.666 3.960 0.009 0.000 0.254 20 G C 1.437 176.218 174.900 -0.198 0.000 0.982 20 G CA 1.249 46.064 45.100 -0.475 0.000 0.632 20 G HN 1.758 nan 8.290 nan 0.000 0.529 21 T N -2.069 112.439 114.554 -0.077 0.000 2.995 21 T HA 0.387 4.742 4.350 0.009 0.000 0.269 21 T C 2.300 176.966 174.700 -0.056 0.000 1.091 21 T CA 1.898 63.971 62.100 -0.045 0.000 1.128 21 T CB 0.125 68.984 68.868 -0.015 0.000 0.891 21 T HN 2.245 nan 8.240 nan 0.000 0.492 22 G N 0.956 109.739 108.800 -0.029 0.000 2.151 22 G HA2 -0.175 3.791 3.960 0.009 0.000 0.140 22 G HA3 -0.175 3.791 3.960 0.009 0.000 0.140 22 G C 0.671 175.616 174.900 0.075 0.000 1.020 22 G CA 0.159 45.271 45.100 0.021 0.000 0.688 22 G HN 0.480 nan 8.290 nan 0.000 0.500 23 K N -0.109 120.324 120.400 0.054 0.000 1.991 23 K HA -0.092 4.233 4.320 0.009 0.000 0.212 23 K C 2.524 179.224 176.600 0.167 0.000 1.049 23 K CA 2.051 58.395 56.287 0.095 0.000 0.932 23 K CB -0.345 32.180 32.500 0.043 0.000 0.717 23 K HN 0.287 nan 8.250 nan 0.000 0.441 24 T N 0.710 115.342 114.554 0.130 0.000 2.821 24 T HA -0.100 4.255 4.350 0.009 0.000 0.267 24 T C 1.895 176.659 174.700 0.106 0.000 1.046 24 T CA 1.682 63.853 62.100 0.118 0.000 1.139 24 T CB -0.304 68.622 68.868 0.096 0.000 0.871 24 T HN 0.306 nan 8.240 nan 0.000 0.454 25 T N 1.828 116.443 114.554 0.101 0.000 2.777 25 T HA -0.024 4.332 4.350 0.009 0.000 0.266 25 T C 1.537 176.363 174.700 0.210 0.000 1.040 25 T CA 0.774 62.913 62.100 0.066 0.000 1.141 25 T CB -0.482 68.378 68.868 -0.012 0.000 0.868 25 T HN 0.316 nan 8.240 nan 0.000 0.444 26 F N 2.033 122.059 119.950 0.127 0.000 2.095 26 F HA -0.126 4.407 4.527 0.010 0.000 0.298 26 F C 2.272 178.241 175.800 0.282 0.000 1.104 26 F CA 0.770 58.901 58.000 0.218 0.000 1.232 26 F CB -0.760 38.325 39.000 0.142 0.000 0.987 26 F HN -0.087 nan 8.300 nan 0.000 0.475 27 V N 0.895 120.919 119.914 0.183 0.000 2.358 27 V HA -0.278 3.847 4.120 0.009 0.000 0.246 27 V C 2.413 178.505 176.094 -0.004 0.000 1.047 27 V CA 2.050 64.378 62.300 0.047 0.000 1.035 27 V CB -0.620 31.272 31.823 0.116 0.000 0.658 27 V HN 0.275 nan 8.190 nan 0.000 0.452 28 K N -0.409 119.992 120.400 0.002 0.000 2.097 28 K HA -0.128 4.197 4.320 0.009 0.000 0.206 28 K C 2.370 178.968 176.600 -0.002 0.000 1.049 28 K CA 0.891 57.145 56.287 -0.055 0.000 0.933 28 K CB -0.279 32.185 32.500 -0.060 0.000 0.717 28 K HN 0.283 nan 8.250 nan 0.000 0.442 29 R N 0.670 121.218 120.500 0.080 0.000 2.083 29 R HA -0.135 4.210 4.340 0.009 0.000 0.237 29 R C 2.075 178.444 176.300 0.115 0.000 1.137 29 R CA 1.607 57.786 56.100 0.131 0.000 0.951 29 R CB -0.534 29.933 30.300 0.277 0.000 0.851 29 R HN 0.403 nan 8.270 nan 0.000 0.434 30 H N -0.364 118.718 119.070 0.020 0.000 2.456 30 H HA -0.102 4.459 4.556 0.008 0.000 0.296 30 H C 1.601 176.829 175.328 -0.166 0.000 1.079 30 H CA 1.128 57.103 56.048 -0.121 0.000 1.322 30 H CB 0.136 29.613 29.762 -0.476 0.000 1.388 30 H HN 0.030 nan 8.280 nan 0.000 0.538 31 L N -0.230 120.959 121.223 -0.057 0.000 2.062 31 L HA -0.031 4.314 4.340 0.009 0.000 0.202 31 L C 2.207 179.014 176.870 -0.105 0.000 1.079 31 L CA 2.142 56.904 54.840 -0.131 0.000 0.755 31 L CB -0.619 41.320 42.059 -0.201 0.000 0.913 31 L HN 0.388 nan 8.230 nan 0.000 0.445 32 T N -4.905 109.599 114.554 -0.083 0.000 3.001 32 T HA 0.382 4.738 4.350 0.009 0.000 0.251 32 T C 1.339 176.014 174.700 -0.041 0.000 1.040 32 T CA 0.390 62.450 62.100 -0.067 0.000 0.985 32 T CB 0.470 69.295 68.868 -0.072 0.000 1.011 32 T HN 0.545 nan 8.240 nan 0.000 0.509 33 G N 1.292 110.079 108.800 -0.023 0.000 2.175 33 G HA2 -0.206 3.759 3.960 0.009 0.000 0.244 33 G HA3 -0.206 3.759 3.960 0.009 0.000 0.244 33 G C -0.235 174.664 174.900 -0.001 0.000 0.982 33 G CA -0.033 45.053 45.100 -0.024 0.000 0.641 33 G HN 0.639 nan 8.290 nan 0.000 0.527 34 E N -0.402 119.808 120.200 0.016 0.000 2.266 34 E HA 0.546 4.901 4.350 0.009 0.000 0.277 34 E C -0.836 175.832 176.600 0.114 0.000 1.018 34 E CA -0.869 55.559 56.400 0.047 0.000 0.840 34 E CB 1.330 31.037 29.700 0.011 0.000 1.082 34 E HN 0.178 nan 8.360 nan 0.000 0.395 35 F N 2.418 122.366 119.950 -0.004 0.000 2.410 35 F HA 0.171 4.701 4.527 0.006 0.000 0.349 35 F C 0.024 175.838 175.800 0.023 0.000 1.117 35 F CA -0.819 57.192 58.000 0.019 0.000 1.104 35 F CB 0.992 40.001 39.000 0.014 0.000 1.122 35 F HN 0.275 nan 8.300 nan 0.000 0.483 36 E N 5.436 125.278 120.200 -0.597 0.000 2.089 36 E HA 0.214 4.570 4.350 0.009 0.000 0.284 36 E C 0.192 176.375 176.600 -0.696 0.000 1.023 36 E CA -0.042 56.089 56.400 -0.448 0.000 0.819 36 E CB 1.090 30.634 29.700 -0.259 0.000 1.076 36 E HN 0.725 nan 8.360 nan 0.000 0.396 37 K N 2.857 123.076 120.400 -0.302 0.000 2.116 37 K HA 0.045 4.370 4.320 0.009 0.000 0.203 37 K C 0.369 176.944 176.600 -0.042 0.000 1.052 37 K CA 0.648 56.880 56.287 -0.092 0.000 0.952 37 K CB 0.155 32.717 32.500 0.102 0.000 0.729 37 K HN 0.301 nan 8.250 nan 0.000 0.446 38 K N 0.788 121.169 120.400 -0.032 0.000 2.126 38 K HA 0.059 4.384 4.320 0.009 0.000 0.257 38 K C -0.576 176.072 176.600 0.079 0.000 1.007 38 K CA -0.417 55.888 56.287 0.029 0.000 0.928 38 K CB 0.489 32.995 32.500 0.010 0.000 1.013 38 K HN -0.086 nan 8.250 nan 0.000 0.473 39 Y N 1.338 121.626 120.300 -0.021 0.000 2.385 39 Y HA 0.273 4.830 4.550 0.011 0.000 0.341 39 Y C -0.993 174.905 175.900 -0.003 0.000 0.965 39 Y CA -1.130 56.966 58.100 -0.008 0.000 1.180 39 Y CB 0.606 39.079 38.460 0.020 0.000 1.139 39 Y HN 0.126 nan 8.280 nan 0.000 0.502 40 V N 6.691 126.461 119.914 -0.240 0.000 2.349 40 V HA 0.566 4.691 4.120 0.009 0.000 0.284 40 V C 0.233 176.074 176.094 -0.421 0.000 1.014 40 V CA -1.046 61.040 62.300 -0.356 0.000 0.826 40 V CB 0.675 32.395 31.823 -0.173 0.000 1.009 40 V HN 1.009 nan 8.190 nan 0.000 0.431 41 A N 3.765 126.180 122.820 -0.674 0.000 2.567 41 A HA 0.345 4.670 4.320 0.009 0.000 0.240 41 A C 0.830 178.283 177.584 -0.218 0.000 1.053 41 A CA 0.417 52.239 52.037 -0.357 0.000 0.755 41 A CB -0.177 18.710 19.000 -0.189 0.000 0.978 41 A HN 0.759 nan 8.150 nan 0.000 0.507 42 T N 2.830 117.359 114.554 -0.041 0.000 2.916 42 T HA 0.293 4.649 4.350 0.009 0.000 0.303 42 T C -0.028 174.629 174.700 -0.071 0.000 1.025 42 T CA 0.302 62.378 62.100 -0.040 0.000 1.142 42 T CB 0.094 68.987 68.868 0.041 0.000 0.947 42 T HN 0.347 nan 8.240 nan 0.000 0.544 43 L N 4.309 125.468 121.223 -0.106 0.000 2.321 43 L HA 0.466 4.811 4.340 0.009 0.000 0.272 43 L C 1.232 178.129 176.870 0.045 0.000 1.050 43 L CA 0.797 55.585 54.840 -0.087 0.000 0.893 43 L CB -0.202 41.759 42.059 -0.163 0.000 1.272 43 L HN 1.026 nan 8.230 nan 0.000 0.435 44 G N 3.008 111.906 108.800 0.165 0.000 4.886 44 G HA2 -0.216 3.749 3.960 0.009 0.000 0.305 44 G HA3 -0.216 3.749 3.960 0.009 0.000 0.305 44 G C -0.077 174.875 174.900 0.087 0.000 1.483 44 G CA 0.202 45.461 45.100 0.265 0.000 1.029 44 G HN 0.727 nan 8.290 nan 0.000 0.746 45 V N 1.028 120.874 119.914 -0.115 0.000 3.077 45 V HA 0.678 4.803 4.120 0.009 0.000 0.299 45 V C -1.655 174.279 176.094 -0.268 0.000 1.276 45 V CA -0.203 61.908 62.300 -0.315 0.000 0.993 45 V CB 1.962 33.306 31.823 -0.798 0.000 1.076 45 V HN 0.781 nan 8.190 nan 0.000 0.434 46 E N 3.610 123.650 120.200 -0.267 0.000 2.210 46 E HA 0.666 5.021 4.350 0.009 0.000 0.266 46 E C -1.492 174.794 176.600 -0.523 0.000 0.883 46 E CA -0.683 55.494 56.400 -0.373 0.000 0.761 46 E CB 2.557 32.099 29.700 -0.263 0.000 1.156 46 E HN 0.512 nan 8.360 nan 0.000 0.412 47 V N 4.260 123.746 119.914 -0.714 0.000 2.384 47 V HA 0.313 4.438 4.120 0.009 0.000 0.287 47 V C -0.490 175.217 176.094 -0.644 0.000 1.020 47 V CA -0.703 61.171 62.300 -0.711 0.000 0.850 47 V CB 0.913 32.172 31.823 -0.939 0.000 0.987 47 V HN 0.647 nan 8.190 nan 0.000 0.436 48 H N 4.961 123.940 119.070 -0.152 0.000 2.717 48 H HA 0.481 5.042 4.556 0.008 0.000 0.366 48 H C -2.723 172.574 175.328 -0.050 0.000 1.132 48 H CA -2.049 53.942 56.048 -0.095 0.000 1.180 48 H CB 2.842 32.559 29.762 -0.075 0.000 1.678 48 H HN 0.370 nan 8.280 nan 0.000 0.537 49 P HA 0.265 nan 4.420 nan 0.000 0.292 49 P C -0.473 176.805 177.300 -0.037 0.000 1.287 49 P CA -0.476 62.644 63.100 0.033 0.000 0.800 49 P CB 1.232 32.931 31.700 -0.002 0.000 0.945 50 L N 3.533 124.721 121.223 -0.058 0.000 2.305 50 L HA 0.430 4.775 4.340 0.009 0.000 0.284 50 L C -0.122 176.550 176.870 -0.330 0.000 1.013 50 L CA -1.100 53.574 54.840 -0.277 0.000 0.819 50 L CB 1.898 43.726 42.059 -0.385 0.000 1.227 50 L HN 0.076 nan 8.230 nan 0.000 0.417 51 V N 3.536 123.151 119.914 -0.498 0.000 2.427 51 V HA 0.431 4.556 4.120 0.009 0.000 0.286 51 V C -0.430 175.118 176.094 -0.911 0.000 1.034 51 V CA -0.340 61.656 62.300 -0.508 0.000 0.893 51 V CB 1.368 32.955 31.823 -0.393 0.000 0.982 51 V HN 0.370 nan 8.190 nan 0.000 0.452 52 F N 2.377 122.089 119.950 -0.398 0.000 2.507 52 F HA 0.545 5.077 4.527 0.008 0.000 0.325 52 F C 0.215 175.735 175.800 -0.468 0.000 1.116 52 F CA -0.689 56.987 58.000 -0.539 0.000 0.930 52 F CB 1.422 39.937 39.000 -0.808 0.000 1.146 52 F HN 0.520 nan 8.300 nan 0.000 0.447 53 H N 0.056 119.124 119.070 -0.003 0.000 2.527 53 H HA 0.519 5.080 4.556 0.008 0.000 0.321 53 H C 0.256 175.675 175.328 0.151 0.000 1.087 53 H CA -0.537 55.545 56.048 0.057 0.000 1.337 53 H CB 1.112 30.893 29.762 0.032 0.000 1.440 53 H HN 0.642 nan 8.280 nan 0.000 0.490 54 T N -0.879 113.836 114.554 0.268 0.000 2.888 54 T HA 0.133 4.488 4.350 0.009 0.000 0.288 54 T C 1.075 175.890 174.700 0.192 0.000 1.063 54 T CA -1.118 61.157 62.100 0.292 0.000 1.010 54 T CB 1.106 70.157 68.868 0.305 0.000 1.214 54 T HN 0.678 nan 8.240 nan 0.000 0.533 55 N N 0.268 119.063 118.700 0.158 0.000 2.609 55 N HA -0.068 4.677 4.740 0.009 0.000 0.190 55 N C 0.607 176.169 175.510 0.086 0.000 1.157 55 N CA 0.120 53.234 53.050 0.106 0.000 0.918 55 N CB -0.401 38.135 38.487 0.082 0.000 0.978 55 N HN 0.674 nan 8.380 nan 0.000 0.448 56 R N 0.029 120.587 120.500 0.097 0.000 2.700 56 R HA 0.380 4.726 4.340 0.009 0.000 0.399 56 R C 0.541 176.891 176.300 0.083 0.000 1.115 56 R CA 0.098 56.244 56.100 0.077 0.000 1.058 56 R CB 0.547 30.888 30.300 0.069 0.000 1.389 56 R HN 0.223 nan 8.270 nan 0.000 0.582 57 G N 2.287 111.145 108.800 0.097 0.000 2.681 57 G HA2 -0.224 3.741 3.960 0.009 0.000 0.220 57 G HA3 -0.224 3.741 3.960 0.009 0.000 0.220 57 G C -2.781 172.175 174.900 0.094 0.000 1.353 57 G CA -1.072 44.084 45.100 0.093 0.000 0.872 57 G HN 0.116 nan 8.290 nan 0.000 0.557 58 P HA 0.606 nan 4.420 nan 0.000 0.278 58 P C -0.333 176.971 177.300 0.008 0.000 1.238 58 P CA -0.333 62.758 63.100 -0.015 0.000 0.794 58 P CB 0.951 32.606 31.700 -0.075 0.000 0.955 59 I N 1.810 122.390 120.570 0.016 0.000 2.465 59 I HA 0.401 4.576 4.170 0.009 0.000 0.291 59 I C 0.372 176.473 176.117 -0.027 0.000 1.014 59 I CA -0.851 60.470 61.300 0.036 0.000 1.093 59 I CB 1.790 39.857 38.000 0.112 0.000 1.267 59 I HN 0.361 nan 8.210 nan 0.000 0.431 60 K N 5.618 125.966 120.400 -0.087 0.000 2.274 60 K HA 0.557 4.883 4.320 0.009 0.000 0.262 60 K C -1.619 174.938 176.600 -0.072 0.000 0.961 60 K CA -0.284 55.964 56.287 -0.064 0.000 0.833 60 K CB 1.204 33.660 32.500 -0.073 0.000 1.102 60 K HN 0.268 nan 8.250 nan 0.000 0.436 61 F N 2.901 122.948 119.950 0.162 0.000 2.415 61 F HA 0.325 4.857 4.527 0.010 0.000 0.348 61 F C 0.442 176.342 175.800 0.167 0.000 1.119 61 F CA -0.813 57.330 58.000 0.238 0.000 1.069 61 F CB 1.317 40.484 39.000 0.279 0.000 1.124 61 F HN 0.428 nan 8.300 nan 0.000 0.472 62 N N 3.373 122.290 118.700 0.362 0.000 2.469 62 N HA 0.178 4.923 4.740 0.009 0.000 0.239 62 N C -0.913 174.855 175.510 0.431 0.000 1.053 62 N CA -0.058 53.179 53.050 0.312 0.000 0.937 62 N CB 1.499 40.162 38.487 0.294 0.000 1.163 62 N HN 0.224 nan 8.380 nan 0.000 0.509 63 V N 3.309 123.407 119.914 0.307 0.000 2.368 63 V HA 0.136 4.261 4.120 0.009 0.000 0.266 63 V C -0.313 175.924 176.094 0.238 0.000 1.045 63 V CA -0.636 61.858 62.300 0.323 0.000 0.899 63 V CB 0.056 32.026 31.823 0.245 0.000 1.006 63 V HN 0.502 nan 8.190 nan 0.000 0.470 64 W N 3.517 124.861 121.300 0.075 0.000 2.360 64 W HA 0.328 4.993 4.660 0.008 0.000 0.344 64 W C 0.423 176.940 176.519 -0.005 0.000 1.025 64 W CA -1.033 56.311 57.345 -0.001 0.000 1.480 64 W CB 0.237 29.710 29.460 0.021 0.000 1.350 64 W HN 0.526 nan 8.180 nan 0.000 0.382 65 D N 3.192 123.645 120.400 0.089 0.000 2.402 65 D HA 0.055 4.700 4.640 0.009 0.000 0.235 65 D C 0.446 176.766 176.300 0.032 0.000 1.226 65 D CA 0.049 54.098 54.000 0.081 0.000 0.918 65 D CB 0.398 41.255 40.800 0.094 0.000 1.043 65 D HN 0.225 nan 8.370 nan 0.000 0.506 66 T N 0.445 115.040 114.554 0.068 0.000 2.899 66 T HA 0.638 4.993 4.350 0.009 0.000 0.284 66 T C 0.454 175.219 174.700 0.108 0.000 1.004 66 T CA -0.948 61.201 62.100 0.081 0.000 1.043 66 T CB 1.423 70.429 68.868 0.229 0.000 1.013 66 T HN 0.358 nan 8.240 nan 0.000 0.518 67 A N 0.974 123.902 122.820 0.180 0.000 2.450 67 A HA 0.564 4.889 4.320 0.009 0.000 0.255 67 A C 1.410 179.146 177.584 0.254 0.000 1.096 67 A CA -0.182 51.992 52.037 0.228 0.000 0.778 67 A CB -0.230 18.949 19.000 0.299 0.000 1.031 67 A HN 1.180 nan 8.150 nan 0.000 0.494 68 G N 0.995 109.940 108.800 0.241 0.000 2.719 68 G HA2 0.103 4.068 3.960 0.009 0.000 0.211 68 G HA3 0.103 4.068 3.960 0.009 0.000 0.211 68 G C 0.596 175.726 174.900 0.383 0.000 1.140 68 G CA -0.091 45.182 45.100 0.288 0.000 0.790 68 G HN 0.756 nan 8.290 nan 0.000 0.529 69 Q N 0.810 120.819 119.800 0.347 0.000 2.297 69 Q HA 0.087 4.433 4.340 0.009 0.000 0.267 69 Q C 0.975 177.087 176.000 0.187 0.000 1.006 69 Q CA -0.351 55.610 55.803 0.264 0.000 0.896 69 Q CB 1.393 30.299 28.738 0.280 0.000 1.186 69 Q HN 0.255 nan 8.270 nan 0.000 0.392 70 E N 3.963 124.230 120.200 0.113 0.000 2.070 70 E HA -0.266 4.090 4.350 0.009 0.000 0.197 70 E C 1.152 177.744 176.600 -0.013 0.000 1.004 70 E CA 1.586 58.026 56.400 0.067 0.000 0.805 70 E CB 0.191 29.902 29.700 0.018 0.000 0.744 70 E HN 0.534 nan 8.360 nan 0.000 0.451 71 K N -0.895 119.399 120.400 -0.176 0.000 2.127 71 K HA -0.174 4.151 4.320 0.009 0.000 0.208 71 K C 1.226 177.686 176.600 -0.234 0.000 1.047 71 K CA 1.474 57.548 56.287 -0.356 0.000 0.927 71 K CB -0.164 31.854 32.500 -0.804 0.000 0.716 71 K HN 0.111 nan 8.250 nan 0.000 0.450 72 F N -1.055 118.959 119.950 0.106 0.000 2.668 72 F HA 0.244 4.776 4.527 0.008 0.000 0.301 72 F C 1.667 177.555 175.800 0.146 0.000 1.106 72 F CA -0.489 57.576 58.000 0.108 0.000 1.289 72 F CB 0.075 39.134 39.000 0.098 0.000 1.006 72 F HN -0.043 nan 8.300 nan 0.000 0.535 73 G N 0.270 109.240 108.800 0.283 0.000 2.432 73 G HA2 0.169 4.134 3.960 0.009 0.000 0.219 73 G HA3 0.169 4.134 3.960 0.009 0.000 0.219 73 G C 1.584 176.663 174.900 0.297 0.000 1.135 73 G CA 0.852 46.123 45.100 0.285 0.000 0.767 73 G HN 0.654 nan 8.290 nan 0.000 0.550 74 G N 0.251 109.187 108.800 0.226 0.000 2.565 74 G HA2 -0.344 3.622 3.960 0.009 0.000 0.295 74 G HA3 -0.344 3.622 3.960 0.009 0.000 0.295 74 G C 1.071 175.955 174.900 -0.027 0.000 1.165 74 G CA 0.380 45.588 45.100 0.180 0.000 0.977 74 G HN 0.586 nan 8.290 nan 0.000 0.546 75 L N 1.772 122.781 121.223 -0.357 0.000 2.554 75 L HA 0.175 4.521 4.340 0.009 0.000 0.226 75 L C 2.065 178.599 176.870 -0.560 0.000 1.137 75 L CA 1.153 55.624 54.840 -0.616 0.000 0.863 75 L CB -0.391 41.102 42.059 -0.944 0.000 0.985 75 L HN 0.689 nan 8.230 nan 0.000 0.451 76 R N 0.448 120.745 120.500 -0.338 0.000 3.934 76 R HA -0.291 4.054 4.340 0.009 0.000 0.384 76 R C 1.139 177.216 176.300 -0.372 0.000 0.241 76 R CA 1.841 57.875 56.100 -0.110 0.000 1.241 76 R CB -1.493 28.768 30.300 -0.065 0.000 0.999 76 R HN 0.415 nan 8.270 nan 0.000 0.562 77 D N 1.238 121.341 120.400 -0.497 0.000 2.348 77 D HA -0.020 4.625 4.640 0.009 0.000 0.216 77 D C 1.667 177.564 176.300 -0.670 0.000 0.970 77 D CA 1.334 54.719 54.000 -1.025 0.000 0.889 77 D CB -0.708 39.794 40.800 -0.495 0.000 0.912 77 D HN 0.615 nan 8.370 nan 0.000 0.524 78 G N 0.383 108.922 108.800 -0.436 0.000 2.469 78 G HA2 -0.331 3.634 3.960 0.009 0.000 0.220 78 G HA3 -0.331 3.634 3.960 0.009 0.000 0.220 78 G C 1.113 175.881 174.900 -0.220 0.000 1.136 78 G CA 0.631 45.547 45.100 -0.307 0.000 0.759 78 G HN 0.263 nan 8.290 nan 0.000 0.562 79 Y N -0.257 119.972 120.300 -0.119 0.000 2.497 79 Y HA 0.013 4.568 4.550 0.008 0.000 0.292 79 Y C 2.180 178.047 175.900 -0.056 0.000 1.137 79 Y CA -0.059 58.030 58.100 -0.018 0.000 1.285 79 Y CB -0.344 38.252 38.460 0.227 0.000 0.991 79 Y HN 0.264 nan 8.280 nan 0.000 0.556 80 Y N -0.555 119.765 120.300 0.032 0.000 2.544 80 Y HA 0.113 4.668 4.550 0.008 0.000 0.286 80 Y C 1.043 176.892 175.900 -0.086 0.000 1.141 80 Y CA -1.093 56.996 58.100 -0.018 0.000 1.299 80 Y CB -1.007 37.486 38.460 0.055 0.000 1.030 80 Y HN -0.053 nan 8.280 nan 0.000 0.543 81 I N 2.368 122.958 120.570 0.033 0.000 2.741 81 I HA -0.169 4.006 4.170 0.009 0.000 0.288 81 I C 0.561 176.639 176.117 -0.064 0.000 1.192 81 I CA 0.657 61.950 61.300 -0.011 0.000 1.426 81 I CB 0.301 38.282 38.000 -0.031 0.000 1.367 81 I HN 0.254 nan 8.210 nan 0.000 0.563 82 Q N 2.214 122.003 119.800 -0.019 0.000 2.489 82 Q HA -0.198 4.147 4.340 0.009 0.000 0.259 82 Q C 0.028 176.014 176.000 -0.023 0.000 0.934 82 Q CA 0.952 56.745 55.803 -0.017 0.000 1.131 82 Q CB -1.724 26.998 28.738 -0.027 0.000 1.472 82 Q HN 0.839 nan 8.270 nan 0.000 0.560 83 A N 0.477 123.289 122.820 -0.014 0.000 2.440 83 A HA 0.283 4.608 4.320 0.009 0.000 0.251 83 A C 1.095 178.723 177.584 0.072 0.000 1.089 83 A CA 0.258 52.300 52.037 0.009 0.000 0.779 83 A CB 0.339 19.346 19.000 0.013 0.000 1.022 83 A HN 0.327 nan 8.150 nan 0.000 0.492 84 Q N -0.047 119.829 119.800 0.127 0.000 2.319 84 Q HA 0.217 4.562 4.340 0.009 0.000 0.209 84 Q C 0.012 176.101 176.000 0.149 0.000 0.884 84 Q CA 0.560 56.458 55.803 0.158 0.000 0.938 84 Q CB 0.375 29.270 28.738 0.261 0.000 1.098 84 Q HN 0.974 nan 8.270 nan 0.000 0.517 85 C N -3.389 116.008 119.300 0.162 0.000 3.259 85 C HA 0.943 5.408 4.460 0.009 0.000 0.344 85 C C -1.453 173.620 174.990 0.139 0.000 1.401 85 C CA -1.120 57.997 59.018 0.166 0.000 1.219 85 C CB 1.075 28.949 27.740 0.223 0.000 1.521 85 C HN 0.124 nan 8.230 nan 0.000 0.455 86 A N 0.508 123.400 122.820 0.120 0.000 2.574 86 A HA 0.861 5.187 4.320 0.009 0.000 0.297 86 A C -1.505 176.091 177.584 0.021 0.000 1.062 86 A CA -0.459 51.610 52.037 0.055 0.000 0.686 86 A CB 0.994 20.000 19.000 0.010 0.000 1.285 86 A HN 1.082 nan 8.150 nan 0.000 0.403 87 I N 2.120 122.668 120.570 -0.037 0.000 2.406 87 I HA 0.418 4.593 4.170 0.009 0.000 0.290 87 I C -0.826 175.205 176.117 -0.142 0.000 0.999 87 I CA -0.419 60.811 61.300 -0.116 0.000 1.124 87 I CB 1.754 39.655 38.000 -0.165 0.000 1.289 87 I HN 0.499 nan 8.210 nan 0.000 0.441 88 I N 6.409 126.873 120.570 -0.176 0.000 2.354 88 I HA 0.412 4.588 4.170 0.009 0.000 0.292 88 I C -0.220 175.784 176.117 -0.189 0.000 0.989 88 I CA -0.336 60.851 61.300 -0.189 0.000 1.188 88 I CB 1.719 39.630 38.000 -0.149 0.000 1.342 88 I HN 0.530 nan 8.210 nan 0.000 0.457 89 M N 7.570 127.053 119.600 -0.194 0.000 2.508 89 M HA 0.603 5.088 4.480 0.009 0.000 0.327 89 M C -1.220 175.091 176.300 0.019 0.000 1.160 89 M CA -0.487 54.713 55.300 -0.167 0.000 0.980 89 M CB 1.645 34.110 32.600 -0.225 0.000 1.693 89 M HN 0.540 nan 8.290 nan 0.000 0.452 90 F N 0.311 120.210 119.950 -0.084 0.000 2.675 90 F HA 0.697 5.226 4.527 0.004 0.000 0.324 90 F C -1.470 174.325 175.800 -0.009 0.000 1.106 90 F CA -1.150 56.849 58.000 -0.002 0.000 0.970 90 F CB 0.967 40.025 39.000 0.097 0.000 1.385 90 F HN 0.410 nan 8.300 nan 0.000 0.489 91 D N 1.076 121.585 120.400 0.181 0.000 2.414 91 D HA 0.247 4.892 4.640 0.009 0.000 0.232 91 D C 0.670 177.054 176.300 0.139 0.000 1.070 91 D CA -0.357 53.658 54.000 0.026 0.000 0.839 91 D CB 2.014 42.845 40.800 0.052 0.000 1.079 91 D HN 0.470 nan 8.370 nan 0.000 0.521 92 V N 3.424 123.313 119.914 -0.043 0.000 2.688 92 V HA -0.211 3.914 4.120 0.009 0.000 0.256 92 V C 2.184 178.313 176.094 0.058 0.000 1.084 92 V CA 2.581 64.909 62.300 0.047 0.000 1.103 92 V CB -0.546 31.236 31.823 -0.068 0.000 0.688 92 V HN 0.814 nan 8.190 nan 0.000 0.480 93 T N -4.143 110.434 114.554 0.039 0.000 3.107 93 T HA 0.123 4.478 4.350 0.009 0.000 0.249 93 T C 0.694 175.425 174.700 0.053 0.000 1.096 93 T CA 0.588 62.708 62.100 0.032 0.000 1.012 93 T CB 0.251 69.128 68.868 0.014 0.000 0.977 93 T HN 0.281 nan 8.240 nan 0.000 0.527 94 S N 0.145 115.901 115.700 0.092 0.000 2.746 94 S HA 0.442 4.917 4.470 0.009 0.000 0.273 94 S C 0.853 175.536 174.600 0.137 0.000 1.172 94 S CA -0.878 57.381 58.200 0.098 0.000 1.116 94 S CB 0.973 64.227 63.200 0.089 0.000 1.057 94 S HN 0.345 nan 8.310 nan 0.000 0.483 95 R N 2.484 123.047 120.500 0.105 0.000 2.091 95 R HA -0.074 4.271 4.340 0.009 0.000 0.238 95 R C 2.024 178.397 176.300 0.122 0.000 1.136 95 R CA 1.817 57.988 56.100 0.118 0.000 0.959 95 R CB -0.431 29.917 30.300 0.080 0.000 0.856 95 R HN 0.592 nan 8.270 nan 0.000 0.437 96 V N 0.892 120.861 119.914 0.092 0.000 2.392 96 V HA -0.274 3.852 4.120 0.009 0.000 0.249 96 V C 2.339 178.493 176.094 0.099 0.000 1.059 96 V CA 2.500 64.844 62.300 0.073 0.000 1.051 96 V CB -0.422 31.437 31.823 0.061 0.000 0.658 96 V HN 0.695 nan 8.190 nan 0.000 0.455 97 T N -2.660 111.987 114.554 0.154 0.000 2.881 97 T HA -0.271 4.084 4.350 0.009 0.000 0.270 97 T C 1.825 176.644 174.700 0.197 0.000 1.068 97 T CA 1.944 64.175 62.100 0.219 0.000 1.131 97 T CB -0.584 68.443 68.868 0.266 0.000 0.871 97 T HN 0.608 nan 8.240 nan 0.000 0.479 98 Y N 1.889 122.152 120.300 -0.063 0.000 2.286 98 Y HA 0.292 4.846 4.550 0.006 0.000 0.293 98 Y C 2.252 178.009 175.900 -0.238 0.000 1.124 98 Y CA 0.637 58.489 58.100 -0.412 0.000 1.178 98 Y CB -0.120 38.004 38.460 -0.560 0.000 1.010 98 Y HN 0.082 nan 8.280 nan 0.000 0.536 99 K N 0.143 120.427 120.400 -0.193 0.000 2.211 99 K HA -0.127 4.198 4.320 0.009 0.000 0.203 99 K C 1.243 177.730 176.600 -0.188 0.000 1.050 99 K CA 1.415 57.560 56.287 -0.235 0.000 0.945 99 K CB -0.272 32.171 32.500 -0.095 0.000 0.732 99 K HN 0.495 nan 8.250 nan 0.000 0.451 100 N N 0.218 118.862 118.700 -0.094 0.000 2.461 100 N HA -0.046 4.699 4.740 0.009 0.000 0.188 100 N C 1.334 176.841 175.510 -0.005 0.000 1.134 100 N CA -0.259 52.748 53.050 -0.072 0.000 0.878 100 N CB 0.385 38.871 38.487 -0.003 0.000 0.972 100 N HN -0.103 nan 8.380 nan 0.000 0.456 101 V N 1.831 121.725 119.914 -0.035 0.000 2.295 101 V HA -0.133 3.993 4.120 0.009 0.000 0.246 101 V C -0.725 175.432 176.094 0.105 0.000 1.049 101 V CA 1.799 64.132 62.300 0.055 0.000 1.024 101 V CB -0.939 30.760 31.823 -0.208 0.000 0.648 101 V HN 0.204 nan 8.190 nan 0.000 0.447 102 P HA -0.139 nan 4.420 nan 0.000 0.216 102 P C 1.261 178.622 177.300 0.100 0.000 1.154 102 P CA 1.475 64.639 63.100 0.107 0.000 0.865 102 P CB -0.120 31.582 31.700 0.005 0.000 0.789 103 N N -1.817 116.872 118.700 -0.019 0.000 2.188 103 N HA -0.139 4.606 4.740 0.009 0.000 0.184 103 N C 1.595 177.073 175.510 -0.053 0.000 1.018 103 N CA 1.073 54.061 53.050 -0.104 0.000 0.858 103 N CB -0.863 37.468 38.487 -0.260 0.000 0.989 103 N HN 0.324 nan 8.380 nan 0.000 0.426 104 W N 0.438 121.798 121.300 0.100 0.000 2.363 104 W HA -0.126 4.537 4.660 0.005 0.000 0.296 104 W C 2.492 179.114 176.519 0.172 0.000 1.212 104 W CA 0.742 58.165 57.345 0.131 0.000 1.260 104 W CB -0.527 28.992 29.460 0.098 0.000 1.131 104 W HN 0.262 nan 8.180 nan 0.000 0.530 105 H N 0.834 120.074 119.070 0.284 0.000 2.293 105 H HA -0.142 4.419 4.556 0.008 0.000 0.300 105 H C 2.281 177.707 175.328 0.164 0.000 1.082 105 H CA 2.249 58.438 56.048 0.235 0.000 1.308 105 H CB -0.489 29.441 29.762 0.279 0.000 1.375 105 H HN -0.040 nan 8.280 nan 0.000 0.495 106 R N 0.163 120.712 120.500 0.082 0.000 2.117 106 R HA -0.138 4.207 4.340 0.009 0.000 0.243 106 R C 1.348 177.686 176.300 0.063 0.000 1.143 106 R CA 1.979 58.069 56.100 -0.017 0.000 0.968 106 R CB -0.088 30.203 30.300 -0.013 0.000 0.863 106 R HN 0.400 nan 8.270 nan 0.000 0.444 107 D N 0.449 120.946 120.400 0.162 0.000 2.144 107 D HA -0.122 4.523 4.640 0.009 0.000 0.200 107 D C 2.001 178.524 176.300 0.372 0.000 0.978 107 D CA 0.862 55.025 54.000 0.271 0.000 0.833 107 D CB -0.119 40.923 40.800 0.402 0.000 0.961 107 D HN 0.282 nan 8.370 nan 0.000 0.470 108 L N 0.677 122.048 121.223 0.247 0.000 2.027 108 L HA -0.109 4.236 4.340 0.009 0.000 0.206 108 L C 2.468 179.409 176.870 0.118 0.000 1.074 108 L CA 0.859 55.752 54.840 0.089 0.000 0.745 108 L CB -0.331 41.727 42.059 -0.001 0.000 0.898 108 L HN 0.028 nan 8.230 nan 0.000 0.433 109 V N -3.081 116.870 119.914 0.063 0.000 3.306 109 V HA -0.050 4.075 4.120 0.009 0.000 0.264 109 V C 2.279 178.390 176.094 0.027 0.000 1.149 109 V CA 0.794 63.103 62.300 0.016 0.000 1.143 109 V CB -0.552 31.215 31.823 -0.093 0.000 0.767 109 V HN 0.335 nan 8.190 nan 0.000 0.476 110 R N 0.034 120.567 120.500 0.056 0.000 2.115 110 R HA 0.073 4.418 4.340 0.009 0.000 0.226 110 R C 2.118 178.459 176.300 0.069 0.000 1.100 110 R CA 1.487 57.618 56.100 0.051 0.000 0.980 110 R CB -0.173 30.158 30.300 0.052 0.000 0.875 110 R HN 0.552 nan 8.270 nan 0.000 0.445 111 V N -0.353 119.634 119.914 0.120 0.000 2.992 111 V HA -0.012 4.114 4.120 0.009 0.000 0.250 111 V C 0.527 176.682 176.094 0.102 0.000 1.090 111 V CA 0.651 63.024 62.300 0.121 0.000 1.101 111 V CB 0.581 32.526 31.823 0.203 0.000 0.743 111 V HN 0.277 nan 8.190 nan 0.000 0.468 112 C N 1.478 120.839 119.300 0.101 0.000 2.534 112 C HA 0.347 4.812 4.460 0.009 0.000 0.309 112 C C 1.674 176.700 174.990 0.061 0.000 1.072 112 C CA -1.039 58.025 59.018 0.077 0.000 1.441 112 C CB 0.320 28.108 27.740 0.081 0.000 1.906 112 C HN 0.710 nan 8.230 nan 0.000 0.429 113 E N 1.349 121.577 120.200 0.047 0.000 2.072 113 E HA -0.177 4.178 4.350 0.009 0.000 0.191 113 E C 0.832 177.456 176.600 0.039 0.000 0.985 113 E CA 1.098 57.519 56.400 0.034 0.000 0.801 113 E CB 0.097 29.811 29.700 0.024 0.000 0.750 113 E HN 0.629 nan 8.360 nan 0.000 0.452 114 N N 1.025 119.753 118.700 0.047 0.000 2.642 114 N HA 0.202 4.947 4.740 0.009 0.000 0.308 114 N C -0.763 174.785 175.510 0.063 0.000 1.914 114 N CA -0.282 52.798 53.050 0.050 0.000 0.893 114 N CB 0.642 39.150 38.487 0.036 0.000 1.322 114 N HN 0.307 nan 8.380 nan 0.000 0.490 115 I N -1.589 119.031 120.570 0.083 0.000 2.566 115 I HA 0.680 4.856 4.170 0.009 0.000 0.303 115 I C -2.333 173.863 176.117 0.132 0.000 0.983 115 I CA -2.233 59.124 61.300 0.095 0.000 1.235 115 I CB 1.389 39.447 38.000 0.097 0.000 1.386 115 I HN -0.093 nan 8.210 nan 0.000 0.494 116 P HA 0.352 nan 4.420 nan 0.000 0.271 116 P C -0.900 176.585 177.300 0.308 0.000 1.220 116 P CA 0.254 63.495 63.100 0.234 0.000 0.768 116 P CB 0.967 32.725 31.700 0.097 0.000 0.848 117 I N 2.766 123.565 120.570 0.381 0.000 2.499 117 I HA 0.285 4.460 4.170 0.009 0.000 0.288 117 I C -0.343 175.883 176.117 0.180 0.000 1.048 117 I CA -1.199 60.263 61.300 0.270 0.000 1.062 117 I CB 2.530 40.699 38.000 0.282 0.000 1.238 117 I HN -0.003 nan 8.210 nan 0.000 0.426 118 V N 6.097 126.029 119.914 0.030 0.000 2.435 118 V HA 0.390 4.515 4.120 0.009 0.000 0.290 118 V C -0.312 175.626 176.094 -0.260 0.000 1.030 118 V CA -0.739 61.447 62.300 -0.190 0.000 0.881 118 V CB 1.893 33.591 31.823 -0.209 0.000 0.983 118 V HN 0.426 nan 8.190 nan 0.000 0.445 119 L N 5.323 126.314 121.223 -0.387 0.000 2.275 119 L HA 0.596 4.941 4.340 0.009 0.000 0.288 119 L C -0.451 176.226 176.870 -0.322 0.000 1.046 119 L CA 0.319 54.891 54.840 -0.447 0.000 0.805 119 L CB 0.819 42.380 42.059 -0.831 0.000 1.193 119 L HN 0.807 nan 8.230 nan 0.000 0.426 120 C N 4.187 123.298 119.300 -0.315 0.000 2.322 120 C HA 0.681 5.146 4.460 0.009 0.000 0.324 120 C C 0.743 175.394 174.990 -0.566 0.000 1.249 120 C CA -0.955 57.778 59.018 -0.475 0.000 1.453 120 C CB 0.580 27.994 27.740 -0.542 0.000 2.145 120 C HN 0.994 nan 8.230 nan 0.000 0.466 121 G N 3.337 111.753 108.800 -0.640 0.000 2.391 121 G HA2 0.329 4.294 3.960 0.009 0.000 0.305 121 G HA3 0.329 4.294 3.960 0.009 0.000 0.305 121 G C -0.269 174.266 174.900 -0.608 0.000 1.072 121 G CA 0.095 44.560 45.100 -1.059 0.000 1.016 121 G HN 0.719 nan 8.290 nan 0.000 0.418 122 N N 1.237 119.594 118.700 -0.571 0.000 2.458 122 N HA 0.282 5.028 4.740 0.009 0.000 0.271 122 N C 0.686 176.083 175.510 -0.187 0.000 1.210 122 N CA -0.520 52.347 53.050 -0.305 0.000 0.978 122 N CB 0.515 38.847 38.487 -0.258 0.000 1.206 122 N HN 0.524 nan 8.380 nan 0.000 0.536 123 K N -0.957 119.391 120.400 -0.087 0.000 3.251 123 K HA -0.120 4.205 4.320 0.009 0.000 0.282 123 K C 0.719 177.284 176.600 -0.059 0.000 1.201 123 K CA 0.729 56.992 56.287 -0.041 0.000 0.827 123 K CB -2.486 29.996 32.500 -0.030 0.000 1.286 123 K HN 0.423 nan 8.250 nan 0.000 0.503 124 V N -1.320 118.548 119.914 -0.077 0.000 3.305 124 V HA -0.171 3.954 4.120 0.009 0.000 0.269 124 V C 1.986 178.010 176.094 -0.117 0.000 1.157 124 V CA 1.806 64.044 62.300 -0.102 0.000 1.157 124 V CB -0.319 31.422 31.823 -0.135 0.000 0.772 124 V HN 0.378 nan 8.190 nan 0.000 0.498 125 D N 0.953 121.302 120.400 -0.085 0.000 2.269 125 D HA -0.043 4.602 4.640 0.009 0.000 0.208 125 D C 0.925 177.185 176.300 -0.066 0.000 0.963 125 D CA 0.340 54.289 54.000 -0.084 0.000 0.864 125 D CB -0.116 40.645 40.800 -0.066 0.000 0.936 125 D HN 0.548 nan 8.370 nan 0.000 0.505 126 I N 1.094 121.634 120.570 -0.050 0.000 2.474 126 I HA -0.010 4.165 4.170 0.009 0.000 0.287 126 I C 1.628 177.722 176.117 -0.038 0.000 1.048 126 I CA -0.680 60.599 61.300 -0.034 0.000 1.383 126 I CB 1.419 39.408 38.000 -0.018 0.000 1.412 126 I HN -0.246 nan 8.210 nan 0.000 0.531 127 K N 4.642 125.023 120.400 -0.032 0.000 1.990 127 K HA -0.222 4.103 4.320 0.009 0.000 0.225 127 K C 0.443 177.025 176.600 -0.030 0.000 1.053 127 K CA 1.903 58.171 56.287 -0.032 0.000 0.982 127 K CB -0.155 32.331 32.500 -0.023 0.000 0.734 127 K HN 0.770 nan 8.250 nan 0.000 0.448 128 D N 0.987 121.375 120.400 -0.021 0.000 2.456 128 D HA 0.090 4.735 4.640 0.009 0.000 0.219 128 D C -0.684 175.606 176.300 -0.016 0.000 1.126 128 D CA -0.240 53.749 54.000 -0.018 0.000 0.890 128 D CB 0.276 41.069 40.800 -0.011 0.000 1.025 128 D HN 0.120 nan 8.370 nan 0.000 0.511 129 R N 1.452 121.939 120.500 -0.023 0.000 2.784 129 R HA 0.139 4.484 4.340 0.009 0.000 0.266 129 R C 1.092 177.385 176.300 -0.013 0.000 1.044 129 R CA 0.046 56.135 56.100 -0.019 0.000 1.151 129 R CB 1.003 31.286 30.300 -0.029 0.000 1.037 129 R HN 0.416 nan 8.270 nan 0.000 0.478 130 K N 0.218 120.615 120.400 -0.004 0.000 2.399 130 K HA 0.144 4.469 4.320 0.009 0.000 0.196 130 K C -0.212 176.368 176.600 -0.032 0.000 1.103 130 K CA 0.156 56.439 56.287 -0.006 0.000 0.986 130 K CB 0.978 33.486 32.500 0.013 0.000 0.952 130 K HN 0.184 nan 8.250 nan 0.000 0.541 131 V N 4.110 123.994 119.914 -0.050 0.000 2.318 131 V HA 0.153 4.278 4.120 0.009 0.000 0.271 131 V C -0.264 175.744 176.094 -0.144 0.000 1.030 131 V CA -0.810 61.390 62.300 -0.168 0.000 0.844 131 V CB 0.914 32.563 31.823 -0.290 0.000 1.015 131 V HN 0.070 nan 8.190 nan 0.000 0.460 132 K N 3.220 123.536 120.400 -0.140 0.000 2.270 132 K HA 0.429 4.754 4.320 0.009 0.000 0.276 132 K C 1.344 177.869 176.600 -0.124 0.000 1.023 132 K CA 0.144 56.373 56.287 -0.097 0.000 0.955 132 K CB 1.356 33.816 32.500 -0.067 0.000 0.975 132 K HN 0.624 nan 8.250 nan 0.000 0.471 133 A N 3.708 126.486 122.820 -0.069 0.000 1.917 133 A HA -0.237 4.089 4.320 0.009 0.000 0.219 133 A C 2.113 179.645 177.584 -0.086 0.000 1.182 133 A CA 1.766 53.767 52.037 -0.061 0.000 0.633 133 A CB -0.278 18.747 19.000 0.043 0.000 0.819 133 A HN 0.787 nan 8.150 nan 0.000 0.448 134 K N 0.106 120.479 120.400 -0.045 0.000 2.009 134 K HA -0.148 4.177 4.320 0.009 0.000 0.210 134 K C 2.074 178.653 176.600 -0.036 0.000 1.049 134 K CA 1.819 58.092 56.287 -0.023 0.000 0.929 134 K CB -0.243 32.250 32.500 -0.013 0.000 0.714 134 K HN 0.656 nan 8.250 nan 0.000 0.440 135 S N 0.347 116.010 115.700 -0.063 0.000 2.660 135 S HA 0.038 4.514 4.470 0.009 0.000 0.223 135 S C 0.573 175.145 174.600 -0.047 0.000 0.963 135 S CA -0.062 58.111 58.200 -0.044 0.000 0.932 135 S CB -0.548 62.627 63.200 -0.042 0.000 0.775 135 S HN 0.083 nan 8.310 nan 0.000 0.531 136 I N 2.360 122.858 120.570 -0.121 0.000 2.496 136 I HA 0.135 4.311 4.170 0.009 0.000 0.285 136 I C 0.742 176.912 176.117 0.089 0.000 1.080 136 I CA -0.204 61.029 61.300 -0.112 0.000 1.404 136 I CB 1.618 39.290 38.000 -0.546 0.000 1.403 136 I HN 0.205 nan 8.210 nan 0.000 0.539 137 V N 3.019 123.029 119.914 0.160 0.000 3.261 137 V HA 0.181 4.306 4.120 0.009 0.000 0.330 137 V C 0.883 177.084 176.094 0.178 0.000 1.461 137 V CA -0.134 62.256 62.300 0.150 0.000 1.127 137 V CB -0.846 31.015 31.823 0.064 0.000 1.044 137 V HN 0.739 nan 8.190 nan 0.000 0.499 138 F N 2.812 122.836 119.950 0.123 0.000 2.163 138 F HA -0.012 4.521 4.527 0.009 0.000 0.297 138 F C 2.319 178.171 175.800 0.086 0.000 1.094 138 F CA 2.021 60.054 58.000 0.056 0.000 1.290 138 F CB -0.017 38.981 39.000 -0.003 0.000 1.017 138 F HN 0.495 nan 8.300 nan 0.000 0.483 139 H N 0.070 119.202 119.070 0.103 0.000 2.574 139 H HA 0.166 4.727 4.556 0.009 0.000 0.277 139 H C 1.489 176.748 175.328 -0.114 0.000 1.058 139 H CA 0.208 56.239 56.048 -0.028 0.000 1.171 139 H CB -1.167 28.622 29.762 0.045 0.000 1.304 139 H HN 0.343 nan 8.280 nan 0.000 0.620 140 R N 0.179 120.540 120.500 -0.232 0.000 2.236 140 R HA 0.051 4.396 4.340 0.009 0.000 0.208 140 R C 0.452 176.661 176.300 -0.152 0.000 1.036 140 R CA 0.417 56.374 56.100 -0.237 0.000 1.001 140 R CB 0.372 30.564 30.300 -0.180 0.000 0.896 140 R HN 0.114 nan 8.270 nan 0.000 0.464 141 K N 0.275 120.588 120.400 -0.146 0.000 2.267 141 K HA 0.196 4.521 4.320 0.009 0.000 0.236 141 K C 0.822 177.407 176.600 -0.025 0.000 1.030 141 K CA -0.464 55.773 56.287 -0.084 0.000 0.930 141 K CB 0.606 33.055 32.500 -0.085 0.000 1.182 141 K HN -0.189 nan 8.250 nan 0.000 0.474 142 K N 0.820 121.226 120.400 0.011 0.000 2.059 142 K HA -0.149 4.176 4.320 0.009 0.000 0.212 142 K C 0.861 177.546 176.600 0.142 0.000 1.050 142 K CA 1.486 57.809 56.287 0.060 0.000 0.927 142 K CB 0.002 32.526 32.500 0.039 0.000 0.714 142 K HN 0.412 nan 8.250 nan 0.000 0.447 143 N N 0.526 119.313 118.700 0.145 0.000 2.458 143 N HA 0.183 4.928 4.740 0.009 0.000 0.274 143 N C -1.153 174.556 175.510 0.332 0.000 1.242 143 N CA 0.036 53.245 53.050 0.265 0.000 0.904 143 N CB 0.522 39.108 38.487 0.166 0.000 1.206 143 N HN 0.026 nan 8.380 nan 0.000 0.510 144 L N 0.869 122.212 121.223 0.201 0.000 2.464 144 L HA 0.465 4.810 4.340 0.009 0.000 0.266 144 L C -0.806 175.997 176.870 -0.111 0.000 0.965 144 L CA -0.755 54.077 54.840 -0.014 0.000 0.833 144 L CB 2.300 44.120 42.059 -0.399 0.000 1.296 144 L HN -0.072 nan 8.230 nan 0.000 0.405 145 Q N 1.993 121.670 119.800 -0.206 0.000 2.340 145 Q HA 0.479 4.825 4.340 0.009 0.000 0.276 145 Q C -2.115 173.637 176.000 -0.413 0.000 1.048 145 Q CA -0.564 54.884 55.803 -0.592 0.000 0.832 145 Q CB 2.544 30.160 28.738 -1.871 0.000 1.373 145 Q HN 0.438 nan 8.270 nan 0.000 0.409 146 Y N 3.014 122.914 120.300 -0.668 0.000 2.393 146 Y HA 0.693 5.248 4.550 0.008 0.000 0.341 146 Y C -1.890 173.488 175.900 -0.871 0.000 0.988 146 Y CA -0.626 57.051 58.100 -0.705 0.000 1.078 146 Y CB 1.229 39.194 38.460 -0.824 0.000 1.203 146 Y HN 0.718 nan 8.280 nan 0.000 0.453 147 Y N 3.356 122.801 120.300 -1.425 0.000 2.457 147 Y HA 0.268 4.823 4.550 0.008 0.000 0.343 147 Y C -0.483 174.677 175.900 -1.233 0.000 0.994 147 Y CA -1.437 56.013 58.100 -1.084 0.000 1.031 147 Y CB 1.475 39.589 38.460 -0.577 0.000 1.246 147 Y HN 0.543 nan 8.280 nan 0.000 0.449 148 D N 2.666 122.805 120.400 -0.435 0.000 2.414 148 D HA 0.369 5.014 4.640 0.009 0.000 0.242 148 D C -0.694 175.599 176.300 -0.011 0.000 1.129 148 D CA 0.820 54.758 54.000 -0.104 0.000 0.885 148 D CB 1.184 42.087 40.800 0.170 0.000 1.198 148 D HN 0.356 nan 8.370 nan 0.000 0.437 149 I N 0.304 120.845 120.570 -0.047 0.000 2.894 149 I HA 0.231 4.406 4.170 0.009 0.000 0.302 149 I C -0.798 175.348 176.117 0.049 0.000 1.188 149 I CA -0.417 60.883 61.300 0.000 0.000 1.014 149 I CB 2.275 40.140 38.000 -0.225 0.000 1.242 149 I HN 0.154 nan 8.210 nan 0.000 0.430 150 S N 3.103 118.896 115.700 0.156 0.000 2.776 150 S HA 0.639 5.114 4.470 0.009 0.000 0.284 150 S C 0.428 175.176 174.600 0.245 0.000 1.160 150 S CA -0.004 58.276 58.200 0.135 0.000 1.051 150 S CB 1.406 64.660 63.200 0.091 0.000 1.037 150 S HN 0.745 nan 8.310 nan 0.000 0.485 151 A N 4.497 127.495 122.820 0.297 0.000 2.172 151 A HA 0.070 4.395 4.320 0.009 0.000 0.216 151 A C 1.848 179.664 177.584 0.386 0.000 1.154 151 A CA 1.249 53.565 52.037 0.466 0.000 0.701 151 A CB -0.214 19.093 19.000 0.510 0.000 0.789 151 A HN 0.780 nan 8.150 nan 0.000 0.465 152 K N -0.272 120.235 120.400 0.179 0.000 2.190 152 K HA -0.020 4.305 4.320 0.009 0.000 0.202 152 K C 1.944 178.425 176.600 -0.198 0.000 1.045 152 K CA 1.097 57.250 56.287 -0.223 0.000 0.976 152 K CB 0.050 32.347 32.500 -0.339 0.000 0.849 152 K HN 0.482 nan 8.250 nan 0.000 0.468 153 S N 0.263 115.924 115.700 -0.065 0.000 2.558 153 S HA 0.067 4.542 4.470 0.009 0.000 0.217 153 S C 0.335 174.940 174.600 0.009 0.000 0.975 153 S CA 0.253 58.424 58.200 -0.048 0.000 0.912 153 S CB -0.066 63.119 63.200 -0.025 0.000 0.776 153 S HN 0.374 nan 8.310 nan 0.000 0.526 154 N N -0.220 118.525 118.700 0.074 0.000 2.800 154 N HA -0.207 4.538 4.740 0.009 0.000 0.250 154 N C -0.472 175.167 175.510 0.215 0.000 1.078 154 N CA 0.901 54.024 53.050 0.121 0.000 0.804 154 N CB -2.259 36.103 38.487 -0.208 0.000 1.135 154 N HN 0.766 nan 8.380 nan 0.000 0.565 155 Y N 1.958 122.305 120.300 0.078 0.000 2.632 155 Y HA 0.092 4.649 4.550 0.011 0.000 0.329 155 Y C 0.960 176.914 175.900 0.090 0.000 1.174 155 Y CA 0.364 58.499 58.100 0.058 0.000 1.469 155 Y CB 0.201 38.670 38.460 0.015 0.000 1.242 155 Y HN 0.191 nan 8.280 nan 0.000 0.540 156 N N 4.319 122.812 118.700 -0.346 0.000 2.725 156 N HA -0.322 4.424 4.740 0.009 0.000 0.249 156 N C 0.592 176.127 175.510 0.042 0.000 1.103 156 N CA 1.221 54.099 53.050 -0.286 0.000 0.707 156 N CB -1.814 36.423 38.487 -0.417 0.000 1.043 156 N HN 0.801 nan 8.380 nan 0.000 0.553 157 F N 0.997 120.972 119.950 0.042 0.000 2.111 157 F HA -0.245 4.286 4.527 0.007 0.000 0.300 157 F C 1.875 177.912 175.800 0.395 0.000 1.088 157 F CA 2.281 60.410 58.000 0.216 0.000 1.243 157 F CB 0.187 39.237 39.000 0.084 0.000 0.996 157 F HN 0.287 nan 8.300 nan 0.000 0.483 158 E N -1.354 118.997 120.200 0.251 0.000 2.489 158 E HA -0.024 4.331 4.350 0.009 0.000 0.204 158 E C 1.965 178.597 176.600 0.053 0.000 1.006 158 E CA -0.234 56.317 56.400 0.251 0.000 0.936 158 E CB 0.207 30.143 29.700 0.393 0.000 1.002 158 E HN 0.272 nan 8.360 nan 0.000 0.488 159 K N 0.925 121.212 120.400 -0.187 0.000 2.063 159 K HA -0.120 4.205 4.320 0.009 0.000 0.208 159 K C -0.853 175.494 176.600 -0.422 0.000 1.048 159 K CA 1.321 57.302 56.287 -0.510 0.000 0.928 159 K CB -1.107 30.734 32.500 -1.098 0.000 0.713 159 K HN 0.123 nan 8.250 nan 0.000 0.442 160 P HA -0.093 nan 4.420 nan 0.000 0.219 160 P C 1.234 178.377 177.300 -0.262 0.000 1.150 160 P CA 1.178 64.154 63.100 -0.206 0.000 0.814 160 P CB -0.104 31.357 31.700 -0.398 0.000 0.787 161 F N -1.159 118.699 119.950 -0.152 0.000 2.146 161 F HA -0.096 4.436 4.527 0.009 0.000 0.298 161 F C 2.243 178.017 175.800 -0.044 0.000 1.096 161 F CA 0.542 58.368 58.000 -0.289 0.000 1.275 161 F CB -1.113 37.457 39.000 -0.716 0.000 1.008 161 F HN -0.169 nan 8.300 nan 0.000 0.480 162 L N -0.621 120.597 121.223 -0.007 0.000 2.017 162 L HA -0.220 4.125 4.340 0.009 0.000 0.208 162 L C 2.130 178.944 176.870 -0.093 0.000 1.073 162 L CA 1.768 56.353 54.840 -0.425 0.000 0.745 162 L CB -0.946 40.714 42.059 -0.665 0.000 0.894 162 L HN 0.339 nan 8.230 nan 0.000 0.432 163 W N -0.311 120.927 121.300 -0.104 0.000 2.358 163 W HA -0.203 4.464 4.660 0.011 0.000 0.303 163 W C 2.187 178.711 176.519 0.008 0.000 1.208 163 W CA 1.907 59.249 57.345 -0.006 0.000 1.274 163 W CB -0.128 29.408 29.460 0.127 0.000 1.138 163 W HN 0.124 nan 8.180 nan 0.000 0.515 164 L N 0.264 121.613 121.223 0.210 0.000 2.005 164 L HA -0.173 4.172 4.340 0.009 0.000 0.207 164 L C 2.781 179.659 176.870 0.012 0.000 1.072 164 L CA 1.397 56.298 54.840 0.102 0.000 0.744 164 L CB -1.529 40.685 42.059 0.258 0.000 0.895 164 L HN 0.059 nan 8.230 nan 0.000 0.433 165 A N 0.171 123.112 122.820 0.201 0.000 1.917 165 A HA -0.257 4.068 4.320 0.009 0.000 0.219 165 A C 2.384 179.907 177.584 -0.102 0.000 1.182 165 A CA 1.838 53.935 52.037 0.101 0.000 0.633 165 A CB -0.577 18.601 19.000 0.296 0.000 0.819 165 A HN 0.339 nan 8.150 nan 0.000 0.448 166 R N -0.735 119.664 120.500 -0.169 0.000 2.081 166 R HA -0.087 4.258 4.340 0.009 0.000 0.235 166 R C 2.046 178.160 176.300 -0.310 0.000 1.131 166 R CA 1.382 57.341 56.100 -0.234 0.000 0.960 166 R CB -0.164 29.973 30.300 -0.272 0.000 0.856 166 R HN 0.346 nan 8.270 nan 0.000 0.436 167 K N 0.640 120.764 120.400 -0.461 0.000 2.103 167 K HA -0.038 4.287 4.320 0.009 0.000 0.204 167 K C 2.138 178.559 176.600 -0.298 0.000 1.052 167 K CA 0.941 56.963 56.287 -0.442 0.000 0.945 167 K CB -0.158 31.951 32.500 -0.651 0.000 0.722 167 K HN 0.208 nan 8.250 nan 0.000 0.443 168 L N 0.740 121.761 121.223 -0.336 0.000 2.093 168 L HA -0.093 4.252 4.340 0.009 0.000 0.208 168 L C 1.978 178.683 176.870 -0.276 0.000 1.085 168 L CA 0.632 55.213 54.840 -0.431 0.000 0.755 168 L CB -0.239 41.239 42.059 -0.969 0.000 0.904 168 L HN 0.044 nan 8.230 nan 0.000 0.435 169 I N -0.191 120.260 120.570 -0.198 0.000 3.419 169 I HA 0.069 4.244 4.170 0.009 0.000 0.286 169 I C 1.699 177.786 176.117 -0.050 0.000 1.268 169 I CA 0.899 62.166 61.300 -0.056 0.000 1.414 169 I CB -1.432 36.560 38.000 -0.014 0.000 1.074 169 I HN 0.411 nan 8.210 nan 0.000 0.457 170 G N 2.191 110.934 108.800 -0.094 0.000 2.179 170 G HA2 -0.288 3.677 3.960 0.009 0.000 0.257 170 G HA3 -0.288 3.677 3.960 0.009 0.000 0.257 170 G C -0.023 174.837 174.900 -0.065 0.000 1.010 170 G CA 0.658 45.710 45.100 -0.079 0.000 0.736 170 G HN 0.466 nan 8.290 nan 0.000 0.513 171 D N -0.662 119.694 120.400 -0.073 0.000 2.462 171 D HA 0.579 5.224 4.640 0.009 0.000 0.245 171 D C -0.828 175.429 176.300 -0.072 0.000 1.122 171 D CA -2.219 51.749 54.000 -0.053 0.000 0.864 171 D CB 1.464 42.248 40.800 -0.027 0.000 1.098 171 D HN 0.014 nan 8.370 nan 0.000 0.541 172 P HA 0.015 nan 4.420 nan 0.000 0.223 172 P C -0.224 177.046 177.300 -0.050 0.000 1.151 172 P CA 0.774 63.834 63.100 -0.066 0.000 0.787 172 P CB 0.194 31.869 31.700 -0.043 0.000 0.788 173 N N -0.849 117.829 118.700 -0.036 0.000 2.380 173 N HA 0.159 4.904 4.740 0.009 0.000 0.255 173 N C -0.337 175.157 175.510 -0.025 0.000 1.158 173 N CA -0.355 52.680 53.050 -0.025 0.000 0.878 173 N CB -0.144 38.337 38.487 -0.011 0.000 1.138 173 N HN 0.044 nan 8.380 nan 0.000 0.509 174 L N 1.291 122.489 121.223 -0.042 0.000 2.367 174 L HA 0.212 4.557 4.340 0.009 0.000 0.275 174 L C -0.175 176.658 176.870 -0.062 0.000 1.129 174 L CA 0.297 55.120 54.840 -0.028 0.000 0.839 174 L CB 0.429 42.470 42.059 -0.031 0.000 1.133 174 L HN 0.091 nan 8.230 nan 0.000 0.453 175 E N 3.887 124.087 120.200 0.000 0.000 2.263 175 E HA 0.211 4.566 4.350 0.009 0.000 0.264 175 E C 0.023 176.722 176.600 0.166 0.000 0.923 175 E CA -0.566 55.834 56.400 -0.000 0.000 0.802 175 E CB 1.384 31.107 29.700 0.038 0.000 1.228 175 E HN 0.488 nan 8.360 nan 0.000 0.417 176 F N 0.421 120.418 119.950 0.078 0.000 2.615 176 F HA -0.011 4.521 4.527 0.008 0.000 0.297 176 F C 0.906 176.791 175.800 0.141 0.000 1.124 176 F CA -0.397 57.678 58.000 0.125 0.000 1.451 176 F CB -0.447 38.633 39.000 0.135 0.000 1.103 176 F HN 0.184 nan 8.300 nan 0.000 0.569 177 V N 0.000 120.077 119.914 0.272 0.000 2.409 177 V HA 0.000 4.125 4.120 0.009 0.000 0.244 177 V CA 0.000 62.406 62.300 0.177 0.000 1.235 177 V CB 0.000 31.907 31.823 0.140 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556