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 1mj7_1_H DATA FIRST_RESID 4 DATA SEQUENCE LQQPGAELVK PGASVKLScX XXXXXXXSSW INWVKQRPGQ GLEWIGNVPX DATA SEQUENCE XXSTNYNEKF KNKATLTVDT SSSTAYMQLT SDDSAFYYcV RKDXXXFPYW DATA SEQUENCE GQGTLVTVSA AKTTAPSVYP LAPXXXXXXX XXSSVTLGcL VKGYFPEPVT DATA SEQUENCE LXXTWXXXNS GSLSSGXVHT FPAVLQSXXD LYTLSSSVTV TSSXTWPXSQ DATA SEQUENCE SITXcNVAHP ASSTKVDKKI XXEPR 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.903 176.870 0.056 0.000 1.165 4 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 4 L CB 0.000 42.072 42.059 0.022 0.000 0.961 5 Q N 3.682 123.492 119.800 0.017 0.000 2.279 5 Q HA 0.466 4.806 4.340 -0.000 0.000 0.256 5 Q C -0.839 175.194 176.000 0.054 0.000 0.937 5 Q CA -0.032 55.796 55.803 0.042 0.000 0.933 5 Q CB 2.416 31.168 28.738 0.023 0.000 1.189 5 Q HN 0.518 nan 8.270 nan 0.000 0.417 6 Q N 2.817 122.667 119.800 0.083 0.000 2.347 6 Q HA 0.435 4.775 4.340 -0.000 0.000 0.271 6 Q C -2.343 173.715 176.000 0.098 0.000 1.064 6 Q CA -1.995 53.873 55.803 0.108 0.000 0.800 6 Q CB 2.566 31.390 28.738 0.144 0.000 1.304 6 Q HN 0.349 nan 8.270 nan 0.000 0.438 7 P HA -0.044 nan 4.420 nan 0.000 0.268 7 P C 0.368 177.707 177.300 0.064 0.000 1.205 7 P CA 0.279 63.418 63.100 0.066 0.000 0.771 7 P CB 0.760 32.495 31.700 0.058 0.000 0.858 8 G N 1.628 110.450 108.800 0.037 0.000 2.422 8 G HA2 0.177 4.137 3.960 -0.000 0.000 0.218 8 G HA3 0.177 4.137 3.960 -0.000 0.000 0.218 8 G C 0.393 175.299 174.900 0.010 0.000 1.140 8 G CA 0.879 45.999 45.100 0.034 0.000 0.775 8 G HN 0.881 nan 8.290 nan 0.000 0.545 9 A N -1.003 121.804 122.820 -0.021 0.000 2.605 9 A HA 0.684 5.004 4.320 -0.000 0.000 0.294 9 A C -1.674 175.884 177.584 -0.043 0.000 1.062 9 A CA -0.640 51.365 52.037 -0.053 0.000 0.682 9 A CB 1.474 20.406 19.000 -0.113 0.000 1.278 9 A HN -0.023 nan 8.150 nan 0.000 0.410 10 E N 0.884 121.059 120.200 -0.042 0.000 2.281 10 E HA 0.356 4.706 4.350 -0.000 0.000 0.266 10 E C -1.832 174.755 176.600 -0.021 0.000 0.893 10 E CA -0.564 55.821 56.400 -0.026 0.000 0.798 10 E CB 2.046 31.735 29.700 -0.018 0.000 1.245 10 E HN 0.603 nan 8.360 nan 0.000 0.410 11 L N 4.445 125.667 121.223 -0.002 0.000 2.257 11 L HA 0.415 4.755 4.340 -0.000 0.000 0.290 11 L C -0.778 176.116 176.870 0.040 0.000 1.044 11 L CA -0.739 54.123 54.840 0.037 0.000 0.810 11 L CB 1.108 43.217 42.059 0.083 0.000 1.193 11 L HN 0.280 nan 8.230 nan 0.000 0.425 12 V N 2.917 122.855 119.914 0.040 0.000 2.604 12 V HA 0.630 4.749 4.120 -0.000 0.000 0.305 12 V C -0.043 176.075 176.094 0.039 0.000 1.043 12 V CA -0.932 61.383 62.300 0.026 0.000 0.888 12 V CB 1.590 33.413 31.823 0.000 0.000 0.995 12 V HN 0.794 nan 8.190 nan 0.000 0.429 13 K N 5.988 126.406 120.400 0.029 0.000 2.382 13 K HA 0.402 4.721 4.320 -0.000 0.000 0.275 13 K C -2.408 174.203 176.600 0.019 0.000 1.009 13 K CA -1.486 54.817 56.287 0.027 0.000 0.970 13 K CB 0.625 33.135 32.500 0.016 0.000 0.934 13 K HN 0.690 nan 8.250 nan 0.000 0.479 14 P HA -0.012 nan 4.420 nan 0.000 0.267 14 P C 0.374 177.678 177.300 0.006 0.000 1.205 14 P CA 0.556 63.666 63.100 0.017 0.000 0.765 14 P CB 0.875 32.585 31.700 0.018 0.000 0.828 15 G N 1.597 110.399 108.800 0.003 0.000 2.217 15 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.246 15 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.246 15 G C 0.387 175.281 174.900 -0.010 0.000 0.990 15 G CA 0.139 45.236 45.100 -0.004 0.000 0.627 15 G HN 0.878 nan 8.290 nan 0.000 0.522 16 A N 0.042 122.857 122.820 -0.010 0.000 2.259 16 A HA 0.879 5.199 4.320 -0.000 0.000 0.278 16 A C 0.850 178.417 177.584 -0.028 0.000 1.107 16 A CA 0.973 52.999 52.037 -0.017 0.000 0.828 16 A CB 0.726 19.719 19.000 -0.012 0.000 1.111 16 A HN 1.911 nan 8.150 nan 0.000 0.498 17 S N -1.465 114.212 115.700 -0.038 0.000 2.739 17 S HA 0.806 5.276 4.470 -0.000 0.000 0.306 17 S C -0.663 173.897 174.600 -0.067 0.000 1.115 17 S CA -0.467 57.700 58.200 -0.056 0.000 0.985 17 S CB 1.435 64.600 63.200 -0.060 0.000 1.133 17 S HN 1.862 nan 8.310 nan 0.000 0.541 18 V N 0.146 120.003 119.914 -0.095 0.000 3.023 18 V HA 0.586 4.706 4.120 -0.000 0.000 0.294 18 V C -1.798 174.213 176.094 -0.138 0.000 1.324 18 V CA -0.685 61.554 62.300 -0.102 0.000 0.979 18 V CB 2.222 33.987 31.823 -0.097 0.000 1.093 18 V HN 1.108 nan 8.190 nan 0.000 0.434 19 K N 6.477 126.806 120.400 -0.119 0.000 2.367 19 K HA 0.620 4.940 4.320 -0.000 0.000 0.263 19 K C -1.190 175.372 176.600 -0.064 0.000 1.000 19 K CA -0.612 55.599 56.287 -0.126 0.000 0.891 19 K CB 1.054 33.466 32.500 -0.145 0.000 1.117 19 K HN 0.708 nan 8.250 nan 0.000 0.443 20 L N 3.319 124.465 121.223 -0.128 0.000 2.371 20 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 20 L C 0.429 177.420 176.870 0.203 0.000 1.124 20 L CA -0.519 54.307 54.840 -0.024 0.000 0.816 20 L CB 1.407 43.373 42.059 -0.156 0.000 1.129 20 L HN 0.715 nan 8.230 nan 0.000 0.448 21 S N 1.453 117.330 115.700 0.296 0.000 2.593 21 S HA 0.721 5.191 4.470 -0.000 0.000 0.297 21 S C -0.524 174.226 174.600 0.250 0.000 1.112 21 S CA -0.770 57.607 58.200 0.294 0.000 1.043 21 S CB 2.171 65.529 63.200 0.263 0.000 1.054 21 S HN 0.788 nan 8.310 nan 0.000 0.516 32 S N 1.037 116.638 115.700 -0.165 0.000 2.671 32 S HA 0.746 5.216 4.470 -0.000 0.000 0.277 32 S C -1.701 172.817 174.600 -0.137 0.000 1.165 32 S CA -0.862 57.281 58.200 -0.096 0.000 0.822 32 S CB 0.736 63.907 63.200 -0.048 0.000 1.150 32 S HN 0.578 nan 8.310 nan 0.000 0.479 33 W N 1.354 122.623 121.300 -0.052 0.000 2.429 33 W HA 0.595 5.255 4.660 0.000 0.000 0.314 33 W C -0.716 175.754 176.519 -0.082 0.000 1.062 33 W CA -0.494 56.826 57.345 -0.043 0.000 1.211 33 W CB 0.786 30.235 29.460 -0.017 0.000 1.305 33 W HN 0.285 nan 8.180 nan 0.000 0.476 34 I N 4.774 125.431 120.570 0.145 0.000 2.304 34 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 34 I C -0.003 176.076 176.117 -0.063 0.000 1.018 34 I CA -0.692 60.572 61.300 -0.061 0.000 1.260 34 I CB 0.057 37.964 38.000 -0.154 0.000 1.390 34 I HN 0.465 nan 8.210 nan 0.000 0.475 35 N N 5.309 123.910 118.700 -0.166 0.000 2.430 35 N HA 0.435 5.175 4.740 -0.000 0.000 0.298 35 N C -1.346 173.960 175.510 -0.339 0.000 1.130 35 N CA -0.441 52.566 53.050 -0.071 0.000 0.894 35 N CB 2.119 40.675 38.487 0.115 0.000 1.209 35 N HN 0.383 nan 8.380 nan 0.000 0.503 36 W N 0.518 121.730 121.300 -0.145 0.000 2.702 36 W HA 0.540 5.200 4.660 -0.001 0.000 0.331 36 W C -0.599 175.832 176.519 -0.147 0.000 1.049 36 W CA -0.592 56.681 57.345 -0.119 0.000 1.230 36 W CB 1.374 30.747 29.460 -0.146 0.000 1.408 36 W HN -0.027 nan 8.180 nan 0.000 0.492 37 V N 3.095 123.162 119.914 0.255 0.000 2.709 37 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 37 V C -0.341 175.913 176.094 0.267 0.000 1.062 37 V CA -1.516 60.927 62.300 0.240 0.000 0.901 37 V CB 1.737 33.748 31.823 0.314 0.000 1.003 37 V HN 0.454 nan 8.190 nan 0.000 0.425 38 K N 3.567 124.029 120.400 0.103 0.000 2.156 38 K HA 0.740 5.060 4.320 -0.000 0.000 0.254 38 K C -0.952 175.674 176.600 0.044 0.000 0.950 38 K CA -0.575 55.643 56.287 -0.114 0.000 0.849 38 K CB 1.801 34.200 32.500 -0.169 0.000 1.100 38 K HN 0.781 nan 8.250 nan 0.000 0.434 39 Q N 3.498 123.281 119.800 -0.029 0.000 2.331 39 Q HA 0.210 4.550 4.340 -0.000 0.000 0.249 39 Q C -1.525 174.560 176.000 0.141 0.000 0.913 39 Q CA -0.640 55.243 55.803 0.134 0.000 0.874 39 Q CB 1.355 30.265 28.738 0.286 0.000 1.384 39 Q HN 0.623 nan 8.270 nan 0.000 0.427 40 R N 3.851 124.419 120.500 0.113 0.000 2.438 40 R HA 0.307 4.647 4.340 -0.000 0.000 0.287 40 R C -2.336 174.073 176.300 0.182 0.000 1.077 40 R CA -1.654 54.508 56.100 0.105 0.000 1.034 40 R CB 0.363 30.711 30.300 0.079 0.000 0.993 40 R HN 0.410 nan 8.270 nan 0.000 0.459 41 P HA -0.123 nan 4.420 nan 0.000 0.257 41 P C 0.521 177.919 177.300 0.162 0.000 1.162 41 P CA 1.310 64.572 63.100 0.270 0.000 0.762 41 P CB 0.336 32.152 31.700 0.193 0.000 0.753 42 G N 1.475 110.358 108.800 0.138 0.000 2.162 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 42 G C 0.233 175.177 174.900 0.073 0.000 0.976 42 G CA -0.163 44.989 45.100 0.086 0.000 0.655 42 G HN 0.516 nan 8.290 nan 0.000 0.533 43 Q N -0.419 119.434 119.800 0.090 0.000 2.823 43 Q HA 0.673 5.012 4.340 -0.000 0.000 0.230 43 Q C 1.041 177.087 176.000 0.077 0.000 1.026 43 Q CA -0.155 55.696 55.803 0.080 0.000 0.940 43 Q CB 0.398 29.191 28.738 0.090 0.000 1.382 43 Q HN 0.446 nan 8.270 nan 0.000 0.502 44 G N -0.123 108.726 108.800 0.082 0.000 2.535 44 G HA2 0.543 4.503 3.960 -0.000 0.000 0.282 44 G HA3 0.543 4.503 3.960 -0.000 0.000 0.282 44 G C -0.786 174.187 174.900 0.121 0.000 1.350 44 G CA -0.529 44.623 45.100 0.086 0.000 1.039 44 G HN 0.256 nan 8.290 nan 0.000 0.509 45 L N -0.276 121.028 121.223 0.136 0.000 2.329 45 L HA 0.500 4.840 4.340 -0.000 0.000 0.279 45 L C -0.059 176.941 176.870 0.217 0.000 1.014 45 L CA -0.383 54.573 54.840 0.193 0.000 0.814 45 L CB 2.107 44.290 42.059 0.208 0.000 1.257 45 L HN 0.452 nan 8.230 nan 0.000 0.424 46 E N 1.387 121.732 120.200 0.243 0.000 2.222 46 E HA 0.207 4.557 4.350 -0.000 0.000 0.267 46 E C -1.777 174.991 176.600 0.279 0.000 0.884 46 E CA -0.779 55.791 56.400 0.283 0.000 0.764 46 E CB 2.492 32.395 29.700 0.338 0.000 1.169 46 E HN 0.450 nan 8.360 nan 0.000 0.413 47 W N 5.337 126.715 121.300 0.130 0.000 2.338 47 W HA 0.305 4.965 4.660 -0.000 0.000 0.307 47 W C -0.107 176.434 176.519 0.038 0.000 1.167 47 W CA -0.227 57.160 57.345 0.068 0.000 1.208 47 W CB 0.449 29.942 29.460 0.054 0.000 1.228 47 W HN 0.616 nan 8.180 nan 0.000 0.499 48 I N 4.381 124.513 120.570 -0.730 0.000 2.512 48 I HA 0.329 4.499 4.170 -0.000 0.000 0.247 48 I C 1.370 176.842 176.117 -1.075 0.000 1.094 48 I CA 0.981 61.762 61.300 -0.865 0.000 1.427 48 I CB -0.346 37.211 38.000 -0.740 0.000 1.149 48 I HN 0.591 nan 8.210 nan 0.000 0.438 49 G N 0.681 108.557 108.800 -1.539 0.000 2.317 49 G HA2 0.273 4.233 3.960 -0.000 0.000 0.293 49 G HA3 0.273 4.233 3.960 -0.000 0.000 0.293 49 G C -2.103 172.507 174.900 -0.484 0.000 1.287 49 G CA -0.426 43.890 45.100 -1.306 0.000 0.850 49 G HN 0.298 nan 8.290 nan 0.000 0.515 50 N N -1.994 116.667 118.700 -0.065 0.000 2.825 50 N HA 0.798 5.538 4.740 -0.000 0.000 0.253 50 N C -1.090 174.576 175.510 0.259 0.000 1.426 50 N CA -0.072 53.104 53.050 0.210 0.000 0.851 50 N CB 1.807 40.518 38.487 0.374 0.000 1.470 50 N HN 1.430 nan 8.380 nan 0.000 0.517 51 V N -0.897 119.221 119.914 0.340 0.000 5.071 51 V HA 0.849 4.969 4.120 -0.000 0.000 0.300 51 V C -2.741 173.444 176.094 0.152 0.000 1.520 51 V CA -1.306 61.142 62.300 0.247 0.000 0.822 51 V CB 1.950 33.852 31.823 0.132 0.000 1.318 51 V HN 0.871 nan 8.190 nan 0.000 0.446 57 T N 1.779 116.426 114.554 0.155 0.000 2.916 57 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 57 T C -1.325 173.445 174.700 0.117 0.000 1.055 57 T CA -0.869 61.298 62.100 0.112 0.000 1.009 57 T CB 1.787 70.617 68.868 -0.064 0.000 1.118 57 T HN 0.490 nan 8.240 nan 0.000 0.497 58 N N 1.097 119.823 118.700 0.042 0.000 2.410 58 N HA 0.344 5.083 4.740 -0.000 0.000 0.287 58 N C -1.752 173.723 175.510 -0.059 0.000 1.044 58 N CA -0.367 52.751 53.050 0.115 0.000 0.881 58 N CB 2.084 40.712 38.487 0.233 0.000 1.405 58 N HN 0.618 nan 8.380 nan 0.000 0.490 59 Y N 0.435 120.803 120.300 0.114 0.000 2.457 59 Y HA 0.255 4.805 4.550 -0.000 0.000 0.333 59 Y C 0.843 176.790 175.900 0.078 0.000 1.119 59 Y CA -0.879 57.223 58.100 0.002 0.000 1.143 59 Y CB 1.276 39.759 38.460 0.039 0.000 1.230 59 Y HN 0.411 nan 8.280 nan 0.000 0.469 60 N N 2.385 121.192 118.700 0.178 0.000 2.458 60 N HA -0.008 4.732 4.740 -0.000 0.000 0.270 60 N C 0.726 176.410 175.510 0.290 0.000 1.102 60 N CA 0.162 53.408 53.050 0.327 0.000 0.967 60 N CB 0.912 39.620 38.487 0.367 0.000 1.078 60 N HN 0.716 nan 8.380 nan 0.000 0.471 61 E N 3.522 123.857 120.200 0.226 0.000 2.147 61 E HA -0.244 4.105 4.350 -0.000 0.000 0.199 61 E C 0.911 177.547 176.600 0.059 0.000 1.005 61 E CA 1.495 57.971 56.400 0.126 0.000 0.810 61 E CB 0.102 29.860 29.700 0.097 0.000 0.736 61 E HN 0.675 nan 8.360 nan 0.000 0.460 62 K N -0.595 119.828 120.400 0.038 0.000 2.209 62 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 62 K C 1.552 177.965 176.600 -0.311 0.000 1.048 62 K CA 0.878 57.072 56.287 -0.156 0.000 0.940 62 K CB -0.110 32.236 32.500 -0.256 0.000 0.729 62 K HN 0.093 nan 8.250 nan 0.000 0.451 63 F N 1.233 121.201 119.950 0.031 0.000 2.695 63 F HA 0.146 4.673 4.527 -0.000 0.000 0.303 63 F C 0.359 176.131 175.800 -0.047 0.000 1.091 63 F CA -0.346 57.660 58.000 0.010 0.000 1.300 63 F CB 0.223 39.240 39.000 0.028 0.000 1.071 63 F HN -0.304 nan 8.300 nan 0.000 0.578 64 K N 1.156 121.568 120.400 0.020 0.000 2.527 64 K HA -0.102 4.217 4.320 -0.000 0.000 0.278 64 K C 0.636 177.127 176.600 -0.182 0.000 0.981 64 K CA 0.819 56.983 56.287 -0.205 0.000 1.009 64 K CB 0.202 32.602 32.500 -0.167 0.000 0.895 64 K HN 0.224 nan 8.250 nan 0.000 0.493 65 N N 0.811 119.342 118.700 -0.281 0.000 1.961 65 N HA -0.355 4.385 4.740 -0.000 0.000 0.215 65 N C 1.042 176.502 175.510 -0.084 0.000 0.579 65 N CA 2.244 55.197 53.050 -0.161 0.000 4.210 65 N CB -0.895 37.525 38.487 -0.113 0.000 0.734 65 N HN 0.654 nan 8.380 nan 0.000 0.239 66 K N 1.213 121.593 120.400 -0.034 0.000 2.127 66 K HA 0.037 4.357 4.320 -0.000 0.000 0.208 66 K C 0.057 176.664 176.600 0.012 0.000 1.047 66 K CA 1.880 58.177 56.287 0.016 0.000 0.927 66 K CB -0.263 32.294 32.500 0.095 0.000 0.716 66 K HN 0.483 nan 8.250 nan 0.000 0.450 67 A N -0.651 122.189 122.820 0.034 0.000 2.355 67 A HA 0.620 4.940 4.320 -0.000 0.000 0.324 67 A C -1.019 176.603 177.584 0.063 0.000 1.117 67 A CA -0.556 51.486 52.037 0.008 0.000 0.785 67 A CB 1.682 20.701 19.000 0.032 0.000 1.254 67 A HN 0.174 nan 8.150 nan 0.000 0.453 68 T N 2.665 117.239 114.554 0.034 0.000 2.949 68 T HA 0.471 4.821 4.350 -0.000 0.000 0.300 68 T C -0.735 174.000 174.700 0.058 0.000 0.988 68 T CA -0.160 62.015 62.100 0.125 0.000 0.993 68 T CB 0.352 69.237 68.868 0.028 0.000 0.984 68 T HN 0.476 nan 8.240 nan 0.000 0.442 69 L N 4.319 125.613 121.223 0.119 0.000 2.275 69 L HA 0.717 5.057 4.340 -0.000 0.000 0.288 69 L C 0.813 177.727 176.870 0.074 0.000 1.046 69 L CA -0.661 54.178 54.840 -0.001 0.000 0.805 69 L CB 1.015 43.003 42.059 -0.119 0.000 1.193 69 L HN 0.711 nan 8.230 nan 0.000 0.426 70 T N 0.052 114.680 114.554 0.124 0.000 2.838 70 T HA 0.814 5.164 4.350 -0.000 0.000 0.292 70 T C -0.577 174.243 174.700 0.201 0.000 1.113 70 T CA -0.796 61.396 62.100 0.154 0.000 1.008 70 T CB 2.194 71.154 68.868 0.155 0.000 1.259 70 T HN 0.459 nan 8.240 nan 0.000 0.520 71 V N -1.512 118.502 119.914 0.168 0.000 2.851 71 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 71 V C -1.667 174.503 176.094 0.126 0.000 1.129 71 V CA -0.815 61.552 62.300 0.112 0.000 0.932 71 V CB 2.061 33.905 31.823 0.036 0.000 1.024 71 V HN 1.070 nan 8.190 nan 0.000 0.426 72 D N 3.569 124.040 120.400 0.118 0.000 2.472 72 D HA 0.248 4.888 4.640 -0.000 0.000 0.234 72 D C 1.429 177.754 176.300 0.042 0.000 1.088 72 D CA 0.505 54.583 54.000 0.130 0.000 0.882 72 D CB 2.017 42.974 40.800 0.261 0.000 1.037 72 D HN 0.959 nan 8.370 nan 0.000 0.520 73 T N 0.365 114.932 114.554 0.022 0.000 2.759 73 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 73 T C 1.821 176.521 174.700 -0.001 0.000 1.042 73 T CA 1.409 63.506 62.100 -0.005 0.000 1.140 73 T CB -0.121 68.741 68.868 -0.010 0.000 0.864 73 T HN 0.220 nan 8.240 nan 0.000 0.455 74 S N 2.681 118.390 115.700 0.015 0.000 2.377 74 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 74 S C 2.401 177.008 174.600 0.012 0.000 1.042 74 S CA 1.977 60.187 58.200 0.015 0.000 1.086 74 S CB -0.877 62.339 63.200 0.027 0.000 0.995 74 S HN 0.892 nan 8.310 nan 0.000 0.428 75 S N 0.220 115.935 115.700 0.025 0.000 2.575 75 S HA 0.321 4.790 4.470 -0.000 0.000 0.215 75 S C 0.551 175.143 174.600 -0.014 0.000 0.966 75 S CA 0.427 58.637 58.200 0.017 0.000 0.911 75 S CB -0.118 63.111 63.200 0.049 0.000 0.780 75 S HN 0.314 nan 8.310 nan 0.000 0.514 76 S N 0.960 116.645 115.700 -0.026 0.000 3.386 76 S HA -0.138 4.332 4.470 -0.000 0.000 0.403 76 S C -0.222 174.318 174.600 -0.101 0.000 0.893 76 S CA 0.908 59.073 58.200 -0.059 0.000 1.336 76 S CB -1.657 61.509 63.200 -0.057 0.000 0.925 76 S HN 1.017 nan 8.310 nan 0.000 0.589 77 T N 1.700 116.159 114.554 -0.159 0.000 3.032 77 T HA 0.689 5.039 4.350 -0.000 0.000 0.312 77 T C -0.364 174.051 174.700 -0.476 0.000 1.078 77 T CA 0.207 62.120 62.100 -0.312 0.000 1.028 77 T CB 1.541 70.184 68.868 -0.376 0.000 1.091 77 T HN 1.102 nan 8.240 nan 0.000 0.457 78 A N 3.671 126.287 122.820 -0.340 0.000 2.304 78 A HA 0.822 5.142 4.320 -0.000 0.000 0.301 78 A C -1.479 176.015 177.584 -0.150 0.000 1.132 78 A CA -0.399 51.555 52.037 -0.138 0.000 0.819 78 A CB 0.398 19.428 19.000 0.049 0.000 1.094 78 A HN 0.799 nan 8.150 nan 0.000 0.492 79 Y N -0.280 120.189 120.300 0.281 0.000 2.512 79 Y HA 0.621 5.171 4.550 -0.000 0.000 0.348 79 Y C -0.087 175.715 175.900 -0.164 0.000 0.990 79 Y CA -0.676 57.490 58.100 0.111 0.000 1.033 79 Y CB 2.342 40.810 38.460 0.013 0.000 1.259 79 Y HN 0.725 nan 8.280 nan 0.000 0.461 80 M N 3.547 122.898 119.600 -0.415 0.000 2.204 80 M HA 0.427 4.906 4.480 -0.000 0.000 0.293 80 M C -1.505 174.523 176.300 -0.455 0.000 0.994 80 M CA -0.411 54.439 55.300 -0.749 0.000 0.925 80 M CB 1.667 33.235 32.600 -1.720 0.000 1.577 80 M HN 0.840 nan 8.290 nan 0.000 0.439 81 Q N 3.822 123.453 119.800 -0.281 0.000 2.215 81 Q HA 0.817 5.156 4.340 -0.000 0.000 0.256 81 Q C -1.976 173.897 176.000 -0.211 0.000 0.972 81 Q CA -0.664 55.011 55.803 -0.213 0.000 0.889 81 Q CB 1.533 30.190 28.738 -0.135 0.000 1.281 81 Q HN 0.808 nan 8.270 nan 0.000 0.456 82 L N 0.658 121.877 121.223 -0.006 0.000 2.789 82 L HA 0.414 4.753 4.340 -0.000 0.000 0.258 82 L C -0.722 176.161 176.870 0.022 0.000 0.966 82 L CA -0.343 54.504 54.840 0.012 0.000 0.916 82 L CB 1.975 44.039 42.059 0.009 0.000 1.475 82 L HN 0.788 nan 8.230 nan 0.000 0.418 83 T N -1.464 113.112 114.554 0.037 0.000 2.864 83 T HA 0.492 4.842 4.350 -0.000 0.000 0.289 83 T C 0.867 175.599 174.700 0.053 0.000 1.082 83 T CA 0.269 62.392 62.100 0.037 0.000 1.009 83 T CB 1.659 70.546 68.868 0.031 0.000 1.234 83 T HN 0.524 nan 8.240 nan 0.000 0.526 84 S N 1.190 116.919 115.700 0.048 0.000 2.374 84 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 84 S C 1.427 176.066 174.600 0.064 0.000 1.037 84 S CA 1.640 59.874 58.200 0.056 0.000 1.024 84 S CB -0.442 62.786 63.200 0.047 0.000 0.861 84 S HN 0.742 nan 8.310 nan 0.000 0.456 85 D N 1.427 121.864 120.400 0.061 0.000 2.271 85 D HA -0.099 4.541 4.640 -0.000 0.000 0.207 85 D C 1.201 177.568 176.300 0.112 0.000 0.983 85 D CA 0.902 54.946 54.000 0.072 0.000 0.878 85 D CB -0.348 40.486 40.800 0.056 0.000 0.920 85 D HN 0.392 nan 8.370 nan 0.000 0.479 86 D N 0.052 120.527 120.400 0.126 0.000 2.323 86 D HA 0.005 4.645 4.640 -0.000 0.000 0.209 86 D C 0.218 176.647 176.300 0.215 0.000 0.973 86 D CA 0.241 54.363 54.000 0.202 0.000 0.874 86 D CB 0.072 40.968 40.800 0.159 0.000 0.930 86 D HN -0.058 nan 8.370 nan 0.000 0.521 87 S N 0.650 116.422 115.700 0.119 0.000 2.515 87 S HA 0.427 4.896 4.470 -0.000 0.000 0.285 87 S C 0.254 174.854 174.600 -0.001 0.000 1.265 87 S CA -0.192 58.049 58.200 0.068 0.000 1.079 87 S CB 0.748 63.970 63.200 0.037 0.000 0.877 87 S HN 0.351 nan 8.310 nan 0.000 0.493 88 A N 3.280 126.049 122.820 -0.085 0.000 2.522 88 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 88 A C -1.506 175.814 177.584 -0.440 0.000 1.039 88 A CA -0.944 50.926 52.037 -0.277 0.000 0.643 88 A CB 0.328 19.144 19.000 -0.307 0.000 1.310 88 A HN 0.505 nan 8.150 nan 0.000 0.436 89 F N 0.262 120.003 119.950 -0.349 0.000 2.399 89 F HA 0.574 5.101 4.527 -0.000 0.000 0.342 89 F C -0.212 175.210 175.800 -0.629 0.000 1.106 89 F CA 0.861 58.620 58.000 -0.402 0.000 1.196 89 F CB 0.791 39.502 39.000 -0.482 0.000 1.163 89 F HN 0.427 nan 8.300 nan 0.000 0.547 90 Y N 2.086 122.339 120.300 -0.079 0.000 2.331 90 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 90 Y C -0.999 174.907 175.900 0.010 0.000 0.960 90 Y CA -1.084 57.036 58.100 0.033 0.000 1.130 90 Y CB 1.084 39.608 38.460 0.107 0.000 1.164 90 Y HN 0.409 nan 8.280 nan 0.000 0.458 91 Y N 1.527 122.057 120.300 0.384 0.000 2.468 91 Y HA 0.608 5.157 4.550 -0.000 0.000 0.342 91 Y C 0.030 175.940 175.900 0.016 0.000 1.021 91 Y CA -1.469 56.775 58.100 0.239 0.000 1.079 91 Y CB 1.377 40.005 38.460 0.280 0.000 1.226 91 Y HN 0.655 nan 8.280 nan 0.000 0.460 92 c N 1.257 119.790 118.600 -0.112 0.000 2.382 92 c HA 0.885 5.454 4.570 -0.000 0.000 0.327 92 c C -0.364 173.494 174.090 -0.386 0.000 1.250 92 c CA -1.188 54.723 56.329 -0.698 0.000 1.707 92 c CB 0.477 42.256 42.510 -1.219 0.000 2.272 92 c HN 0.779 nan 8.230 nan 0.000 0.506 93 V N 4.833 124.472 119.914 -0.458 0.000 2.577 93 V HA 0.576 4.696 4.120 -0.000 0.000 0.303 93 V C -0.250 175.675 176.094 -0.281 0.000 1.042 93 V CA -0.417 61.632 62.300 -0.418 0.000 0.872 93 V CB 1.488 32.749 31.823 -0.937 0.000 0.998 93 V HN 1.110 nan 8.190 nan 0.000 0.423 94 R N 5.612 126.026 120.500 -0.143 0.000 2.234 94 R HA 0.386 4.726 4.340 -0.000 0.000 0.324 94 R C -0.801 175.482 176.300 -0.028 0.000 1.054 94 R CA -0.500 55.556 56.100 -0.073 0.000 0.912 94 R CB 0.967 31.227 30.300 -0.067 0.000 1.030 94 R HN 0.665 nan 8.270 nan 0.000 0.455 95 K N 3.891 124.302 120.400 0.018 0.000 2.265 95 K HA 0.198 4.518 4.320 -0.000 0.000 0.267 95 K C -0.773 175.881 176.600 0.089 0.000 0.994 95 K CA -0.580 55.733 56.287 0.044 0.000 0.860 95 K CB 1.247 33.773 32.500 0.044 0.000 1.099 95 K HN 0.633 nan 8.250 nan 0.000 0.448 101 P HA 0.314 nan 4.420 nan 0.000 0.276 101 P C -1.224 176.144 177.300 0.114 0.000 1.230 101 P CA -0.033 63.092 63.100 0.043 0.000 0.776 101 P CB 1.845 33.520 31.700 -0.041 0.000 0.888 102 Y N 3.047 123.322 120.300 -0.041 0.000 2.504 102 Y HA 0.324 4.874 4.550 -0.000 0.000 0.339 102 Y C -0.552 175.338 175.900 -0.018 0.000 0.974 102 Y CA -0.739 57.374 58.100 0.021 0.000 1.232 102 Y CB 0.223 38.679 38.460 -0.006 0.000 1.108 102 Y HN 0.343 nan 8.280 nan 0.000 0.509 103 W N 4.307 125.474 121.300 -0.222 0.000 2.190 103 W HA 0.465 5.124 4.660 -0.000 0.000 0.330 103 W C 0.818 177.286 176.519 -0.084 0.000 1.299 103 W CA 0.214 57.462 57.345 -0.160 0.000 1.215 103 W CB 0.684 29.974 29.460 -0.284 0.000 1.147 103 W HN 0.760 nan 8.180 nan 0.000 0.563 104 G N 0.884 109.844 108.800 0.267 0.000 2.547 104 G HA2 0.208 4.168 3.960 -0.000 0.000 0.291 104 G HA3 0.208 4.168 3.960 -0.000 0.000 0.291 104 G C 0.490 175.583 174.900 0.321 0.000 1.211 104 G CA -0.570 44.696 45.100 0.276 0.000 0.950 104 G HN 0.642 nan 8.290 nan 0.000 0.504 105 Q N -0.381 119.571 119.800 0.253 0.000 2.224 105 Q HA 0.237 4.577 4.340 -0.000 0.000 0.203 105 Q C 1.168 177.353 176.000 0.308 0.000 0.970 105 Q CA 0.545 56.484 55.803 0.227 0.000 0.865 105 Q CB -0.259 28.568 28.738 0.148 0.000 0.922 105 Q HN 1.324 nan 8.270 nan 0.000 0.445 106 G N 0.330 109.307 108.800 0.294 0.000 2.705 106 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 106 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 106 G C -0.752 174.226 174.900 0.129 0.000 1.285 106 G CA -0.313 44.869 45.100 0.138 0.000 0.800 106 G HN 0.124 nan 8.290 nan 0.000 0.611 107 T N 1.743 116.375 114.554 0.130 0.000 2.786 107 T HA 0.492 4.842 4.350 -0.000 0.000 0.283 107 T C 0.128 174.887 174.700 0.099 0.000 0.992 107 T CA -0.385 61.796 62.100 0.135 0.000 0.954 107 T CB 1.491 70.455 68.868 0.160 0.000 0.934 107 T HN 1.109 nan 8.240 nan 0.000 0.440 108 L N 6.297 127.512 121.223 -0.013 0.000 2.312 108 L HA 0.452 4.791 4.340 -0.000 0.000 0.287 108 L C -0.548 176.216 176.870 -0.177 0.000 1.091 108 L CA -0.187 54.461 54.840 -0.320 0.000 0.846 108 L CB 0.026 41.732 42.059 -0.588 0.000 1.219 108 L HN 0.392 nan 8.230 nan 0.000 0.439 109 V N 4.566 124.450 119.914 -0.050 0.000 2.432 109 V HA 0.344 4.464 4.120 -0.000 0.000 0.271 109 V C 0.535 176.610 176.094 -0.031 0.000 1.046 109 V CA -0.234 62.075 62.300 0.016 0.000 0.945 109 V CB 0.987 32.896 31.823 0.143 0.000 0.992 109 V HN 0.814 nan 8.190 nan 0.000 0.471 110 T N 4.932 119.464 114.554 -0.037 0.000 2.772 110 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 110 T C -0.234 174.502 174.700 0.059 0.000 0.994 110 T CA -0.302 61.791 62.100 -0.010 0.000 0.951 110 T CB 1.335 70.162 68.868 -0.068 0.000 0.933 110 T HN 0.338 nan 8.240 nan 0.000 0.447 111 V N 3.827 123.787 119.914 0.076 0.000 2.385 111 V HA 0.721 4.841 4.120 -0.000 0.000 0.269 111 V C 0.258 176.419 176.094 0.113 0.000 1.043 111 V CA -0.134 62.215 62.300 0.081 0.000 0.906 111 V CB 0.922 32.783 31.823 0.064 0.000 0.995 111 V HN 0.941 nan 8.190 nan 0.000 0.467 112 S N 3.650 119.424 115.700 0.123 0.000 2.578 112 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 112 S C 0.338 174.983 174.600 0.075 0.000 1.145 112 S CA 0.232 58.506 58.200 0.123 0.000 0.835 112 S CB 1.779 65.130 63.200 0.251 0.000 1.104 112 S HN 0.908 nan 8.310 nan 0.000 0.458 113 A N 1.416 124.246 122.820 0.016 0.000 2.238 113 A HA 0.731 5.051 4.320 -0.000 0.000 0.210 113 A C 1.104 178.663 177.584 -0.042 0.000 1.179 113 A CA 0.695 52.728 52.037 -0.007 0.000 0.827 113 A CB -0.757 18.230 19.000 -0.021 0.000 0.856 113 A HN 1.396 nan 8.150 nan 0.000 0.488 114 A N 0.824 123.579 122.820 -0.108 0.000 2.386 114 A HA 0.465 4.784 4.320 -0.000 0.000 0.246 114 A C 0.485 178.030 177.584 -0.066 0.000 1.089 114 A CA 0.028 51.923 52.037 -0.237 0.000 0.790 114 A CB 0.088 18.640 19.000 -0.747 0.000 1.042 114 A HN 0.592 nan 8.150 nan 0.000 0.497 115 K N 0.110 120.482 120.400 -0.046 0.000 2.098 115 K HA 0.494 4.814 4.320 -0.000 0.000 0.258 115 K C -0.126 176.592 176.600 0.197 0.000 0.973 115 K CA -0.259 56.072 56.287 0.073 0.000 0.898 115 K CB 1.153 33.678 32.500 0.042 0.000 1.057 115 K HN 0.463 nan 8.250 nan 0.000 0.447 116 T N 1.380 116.070 114.554 0.228 0.000 2.853 116 T HA 0.086 4.436 4.350 -0.000 0.000 0.298 116 T C -0.807 174.049 174.700 0.260 0.000 0.978 116 T CA 0.195 62.473 62.100 0.296 0.000 1.152 116 T CB -0.140 68.848 68.868 0.201 0.000 0.914 116 T HN 0.599 nan 8.240 nan 0.000 0.539 117 T N 5.032 119.783 114.554 0.328 0.000 2.906 117 T HA 0.618 4.968 4.350 -0.000 0.000 0.302 117 T C 0.123 174.935 174.700 0.187 0.000 1.002 117 T CA -0.520 61.714 62.100 0.224 0.000 0.988 117 T CB 1.068 70.041 68.868 0.175 0.000 0.972 117 T HN 0.930 nan 8.240 nan 0.000 0.447 118 A N 5.769 128.675 122.820 0.144 0.000 2.507 118 A HA 0.502 4.822 4.320 -0.000 0.000 0.235 118 A C -1.941 175.605 177.584 -0.064 0.000 1.070 118 A CA -0.748 51.307 52.037 0.031 0.000 0.768 118 A CB -0.252 18.798 19.000 0.082 0.000 1.011 118 A HN 0.521 nan 8.150 nan 0.000 0.502 119 P HA 0.272 nan 4.420 nan 0.000 0.279 119 P C -0.593 176.619 177.300 -0.147 0.000 1.252 119 P CA -0.377 62.650 63.100 -0.122 0.000 0.811 119 P CB 1.211 32.749 31.700 -0.269 0.000 1.035 120 S N 0.277 115.868 115.700 -0.182 0.000 2.442 120 S HA 0.356 4.826 4.470 -0.000 0.000 0.297 120 S C -0.188 174.066 174.600 -0.577 0.000 1.131 120 S CA -0.551 57.412 58.200 -0.395 0.000 1.092 120 S CB 0.507 63.446 63.200 -0.434 0.000 0.998 120 S HN 0.184 nan 8.310 nan 0.000 0.478 121 V N 5.362 124.948 119.914 -0.547 0.000 2.334 121 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 121 V C -1.345 174.526 176.094 -0.372 0.000 1.016 121 V CA -0.619 61.444 62.300 -0.395 0.000 0.832 121 V CB 0.213 31.899 31.823 -0.227 0.000 0.999 121 V HN 0.759 nan 8.190 nan 0.000 0.439 122 Y N 6.648 126.958 120.300 0.015 0.000 2.341 122 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 122 Y C -2.010 173.916 175.900 0.042 0.000 1.014 122 Y CA -3.312 54.806 58.100 0.030 0.000 1.111 122 Y CB 1.493 39.975 38.460 0.036 0.000 1.194 122 Y HN 0.408 nan 8.280 nan 0.000 0.462 123 P HA 0.278 nan 4.420 nan 0.000 0.278 123 P C -1.043 176.352 177.300 0.159 0.000 1.238 123 P CA -0.189 63.011 63.100 0.166 0.000 0.794 123 P CB 1.644 33.436 31.700 0.153 0.000 0.955 124 L N 2.092 123.402 121.223 0.144 0.000 2.372 124 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 124 L C 0.213 177.104 176.870 0.035 0.000 0.989 124 L CA -0.750 54.147 54.840 0.094 0.000 0.841 124 L CB 1.740 43.856 42.059 0.096 0.000 1.225 124 L HN 0.396 nan 8.230 nan 0.000 0.414 125 A N 4.510 127.352 122.820 0.037 0.000 2.337 125 A HA 0.935 5.255 4.320 -0.000 0.000 0.331 125 A C -2.352 175.243 177.584 0.017 0.000 1.137 125 A CA -1.473 50.564 52.037 -0.000 0.000 0.807 125 A CB 0.729 19.819 19.000 0.151 0.000 1.250 125 A HN 0.477 nan 8.150 nan 0.000 0.468 137 S N 0.401 116.105 115.700 0.006 0.000 2.632 137 S HA 0.895 5.365 4.470 -0.000 0.000 0.289 137 S C -1.038 173.560 174.600 -0.002 0.000 1.115 137 S CA -0.340 57.857 58.200 -0.004 0.000 0.889 137 S CB 1.955 65.141 63.200 -0.023 0.000 1.116 137 S HN 1.249 nan 8.310 nan 0.000 0.486 138 V N 0.848 120.750 119.914 -0.020 0.000 2.789 138 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 138 V C -1.104 174.912 176.094 -0.130 0.000 1.073 138 V CA -0.163 62.116 62.300 -0.035 0.000 0.921 138 V CB 2.278 34.124 31.823 0.038 0.000 1.009 138 V HN 1.125 nan 8.190 nan 0.000 0.426 139 T N 7.827 122.293 114.554 -0.147 0.000 2.772 139 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 139 T C -0.446 174.089 174.700 -0.276 0.000 0.994 139 T CA -0.168 61.810 62.100 -0.203 0.000 0.951 139 T CB 0.641 69.444 68.868 -0.109 0.000 0.933 139 T HN 0.524 nan 8.240 nan 0.000 0.447 140 L N 2.263 123.232 121.223 -0.422 0.000 2.334 140 L HA 0.911 5.251 4.340 -0.000 0.000 0.270 140 L C 0.816 177.517 176.870 -0.281 0.000 1.018 140 L CA -0.892 53.684 54.840 -0.439 0.000 0.811 140 L CB 1.613 43.264 42.059 -0.681 0.000 1.271 140 L HN 0.720 nan 8.230 nan 0.000 0.443 141 G N -0.547 108.237 108.800 -0.028 0.000 2.798 141 G HA2 0.575 4.535 3.960 -0.000 0.000 0.286 141 G HA3 0.575 4.535 3.960 -0.000 0.000 0.286 141 G C -2.096 173.062 174.900 0.430 0.000 1.389 141 G CA -0.386 44.837 45.100 0.206 0.000 0.894 141 G HN 0.637 nan 8.290 nan 0.000 0.488 142 c N 0.342 119.193 118.600 0.419 0.000 2.607 142 c HA 0.646 5.216 4.570 -0.000 0.000 0.350 142 c C -1.183 173.014 174.090 0.179 0.000 1.101 142 c CA -0.732 55.746 56.329 0.249 0.000 1.282 142 c CB 0.210 42.758 42.510 0.064 0.000 1.825 142 c HN 0.789 nan 8.230 nan 0.000 0.460 143 L N 6.955 128.271 121.223 0.156 0.000 2.282 143 L HA 0.757 5.097 4.340 -0.000 0.000 0.288 143 L C -0.622 176.304 176.870 0.094 0.000 1.033 143 L CA 0.104 55.041 54.840 0.162 0.000 0.807 143 L CB 1.604 43.800 42.059 0.228 0.000 1.209 143 L HN 0.513 nan 8.230 nan 0.000 0.423 144 V N 5.811 125.775 119.914 0.084 0.000 2.284 144 V HA 0.436 4.555 4.120 -0.000 0.000 0.274 144 V C 0.054 176.238 176.094 0.150 0.000 1.023 144 V CA -0.697 61.614 62.300 0.020 0.000 0.808 144 V CB 0.760 32.551 31.823 -0.053 0.000 1.035 144 V HN 0.735 nan 8.190 nan 0.000 0.445 145 K N 2.663 123.126 120.400 0.105 0.000 2.156 145 K HA 0.644 4.964 4.320 -0.000 0.000 0.254 145 K C 0.892 177.594 176.600 0.170 0.000 0.950 145 K CA 0.151 56.546 56.287 0.181 0.000 0.849 145 K CB 1.589 34.228 32.500 0.232 0.000 1.100 145 K HN 0.877 nan 8.250 nan 0.000 0.434 146 G N 2.909 111.806 108.800 0.161 0.000 2.314 146 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 146 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 146 G C -0.716 174.276 174.900 0.155 0.000 1.059 146 G CA 1.039 46.209 45.100 0.116 0.000 0.982 146 G HN 0.607 nan 8.290 nan 0.000 0.505 147 Y N -2.023 118.312 120.300 0.058 0.000 2.528 147 Y HA 0.880 5.430 4.550 -0.000 0.000 0.335 147 Y C -0.515 175.533 175.900 0.247 0.000 1.093 147 Y CA -3.292 54.803 58.100 -0.009 0.000 1.134 147 Y CB 1.550 39.826 38.460 -0.306 0.000 1.253 147 Y HN 0.424 nan 8.280 nan 0.000 0.478 148 F N 3.868 123.948 119.950 0.216 0.000 2.639 148 F HA 0.583 5.110 4.527 -0.000 0.000 0.320 148 F C -3.030 172.987 175.800 0.362 0.000 1.128 148 F CA -1.983 56.180 58.000 0.271 0.000 1.037 148 F CB 2.269 41.352 39.000 0.139 0.000 1.288 148 F HN 0.473 nan 8.300 nan 0.000 0.463 149 P HA 0.273 nan 4.420 nan 0.000 0.310 149 P C -0.881 176.284 177.300 -0.225 0.000 1.309 149 P CA -0.262 62.288 63.100 -0.916 0.000 0.769 149 P CB 1.310 32.490 31.700 -0.866 0.000 1.327 150 E N 0.059 119.978 120.200 -0.469 0.000 2.391 150 E HA 0.232 4.582 4.350 -0.000 0.000 0.255 150 E C -1.810 174.706 176.600 -0.140 0.000 1.187 150 E CA -0.938 55.297 56.400 -0.275 0.000 0.941 150 E CB -0.232 29.170 29.700 -0.498 0.000 1.010 150 E HN 0.446 nan 8.360 nan 0.000 0.458 151 P HA 0.340 nan 4.420 nan 0.000 0.310 151 P C -1.064 176.259 177.300 0.039 0.000 1.292 151 P CA -0.578 62.532 63.100 0.016 0.000 0.861 151 P CB 1.504 33.241 31.700 0.062 0.000 1.337 152 V N -4.474 115.420 119.914 -0.033 0.000 2.876 152 V HA 0.695 4.814 4.120 -0.000 0.000 0.312 152 V C -0.678 175.369 176.094 -0.079 0.000 1.085 152 V CA -0.488 61.737 62.300 -0.124 0.000 0.945 152 V CB 1.476 33.053 31.823 -0.410 0.000 1.017 152 V HN 0.427 nan 8.190 nan 0.000 0.428 153 T N 5.926 120.435 114.554 -0.076 0.000 2.821 153 T HA 0.582 4.932 4.350 -0.000 0.000 0.307 153 T C -0.326 174.315 174.700 -0.098 0.000 1.034 153 T CA -0.031 62.033 62.100 -0.060 0.000 0.953 153 T CB 0.729 69.574 68.868 -0.037 0.000 0.968 153 T HN 0.806 nan 8.240 nan 0.000 0.462 163 S N -0.493 115.223 115.700 0.026 0.000 3.533 163 S HA -0.156 4.314 4.470 -0.000 0.000 0.347 163 S C 1.295 175.908 174.600 0.021 0.000 1.101 163 S CA 1.741 59.945 58.200 0.007 0.000 1.009 163 S CB -1.494 61.711 63.200 0.008 0.000 0.916 163 S HN 1.093 nan 8.310 nan 0.000 0.496 164 G N -0.773 108.053 108.800 0.044 0.000 2.213 164 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.226 164 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.226 164 G C 0.880 175.813 174.900 0.054 0.000 0.992 164 G CA 0.566 45.694 45.100 0.046 0.000 0.632 164 G HN 0.820 nan 8.290 nan 0.000 0.511 165 S N -0.132 115.604 115.700 0.061 0.000 2.400 165 S HA 0.095 4.565 4.470 -0.000 0.000 0.232 165 S C 1.056 175.688 174.600 0.053 0.000 1.025 165 S CA 0.961 59.193 58.200 0.053 0.000 0.993 165 S CB -0.097 63.138 63.200 0.059 0.000 0.808 165 S HN 0.514 nan 8.310 nan 0.000 0.478 166 L N 1.331 122.604 121.223 0.084 0.000 2.287 166 L HA 0.389 4.729 4.340 -0.000 0.000 0.287 166 L C 0.754 177.657 176.870 0.055 0.000 1.022 166 L CA -0.343 54.530 54.840 0.056 0.000 0.814 166 L CB 1.735 43.828 42.059 0.058 0.000 1.217 166 L HN 0.172 nan 8.230 nan 0.000 0.420 167 S N -1.249 114.452 115.700 0.001 0.000 2.784 167 S HA -0.001 4.469 4.470 -0.000 0.000 0.266 167 S C 1.487 176.050 174.600 -0.062 0.000 1.079 167 S CA 0.233 58.427 58.200 -0.010 0.000 0.989 167 S CB 0.332 63.532 63.200 0.000 0.000 0.926 167 S HN 0.429 nan 8.310 nan 0.000 0.497 168 S N 2.270 117.929 115.700 -0.068 0.000 2.369 168 S HA 0.124 4.594 4.470 -0.000 0.000 0.225 168 S C 1.366 175.876 174.600 -0.151 0.000 1.043 168 S CA 1.536 59.683 58.200 -0.088 0.000 1.074 168 S CB -1.134 62.024 63.200 -0.070 0.000 0.962 168 S HN 0.890 nan 8.310 nan 0.000 0.433 172 H N 1.797 120.782 119.070 -0.142 0.000 2.823 172 H HA 0.640 5.196 4.556 -0.000 0.000 0.332 172 H C -0.739 174.347 175.328 -0.403 0.000 0.980 172 H CA -0.502 55.353 56.048 -0.323 0.000 1.286 172 H CB 2.194 31.733 29.762 -0.371 0.000 1.541 172 H HN 0.601 nan 8.280 nan 0.000 0.521 173 T N 4.990 119.376 114.554 -0.279 0.000 2.864 173 T HA 0.308 4.658 4.350 -0.000 0.000 0.310 173 T C 0.083 174.628 174.700 -0.259 0.000 1.040 173 T CA -0.612 61.391 62.100 -0.161 0.000 0.977 173 T CB -0.046 68.832 68.868 0.018 0.000 0.976 173 T HN 0.170 nan 8.240 nan 0.000 0.459 174 F N 3.490 123.507 119.950 0.112 0.000 2.467 174 F HA 0.349 4.876 4.527 -0.000 0.000 0.362 174 F C -1.790 174.066 175.800 0.093 0.000 1.090 174 F CA -2.532 55.520 58.000 0.087 0.000 1.202 174 F CB -0.232 38.817 39.000 0.081 0.000 1.113 174 F HN 0.284 nan 8.300 nan 0.000 0.541 175 P HA 0.022 nan 4.420 nan 0.000 0.264 175 P C -0.413 177.013 177.300 0.211 0.000 1.183 175 P CA 0.030 63.234 63.100 0.174 0.000 0.763 175 P CB 0.464 32.247 31.700 0.138 0.000 0.807 176 A N 3.169 126.116 122.820 0.211 0.000 2.492 176 A HA 0.322 4.642 4.320 -0.000 0.000 0.236 176 A C -0.140 177.603 177.584 0.265 0.000 1.078 176 A CA 0.182 52.378 52.037 0.264 0.000 0.773 176 A CB 0.069 19.239 19.000 0.283 0.000 1.023 176 A HN 0.384 nan 8.150 nan 0.000 0.504 177 V N 1.983 122.054 119.914 0.261 0.000 2.709 177 V HA 0.390 4.510 4.120 -0.000 0.000 0.308 177 V C -0.538 175.614 176.094 0.097 0.000 1.062 177 V CA -0.631 61.776 62.300 0.177 0.000 0.901 177 V CB 1.508 33.394 31.823 0.106 0.000 1.003 177 V HN 0.853 nan 8.190 nan 0.000 0.425 178 L N 4.028 125.226 121.223 -0.041 0.000 2.292 178 L HA 0.745 5.085 4.340 -0.000 0.000 0.284 178 L C -0.352 176.410 176.870 -0.180 0.000 1.065 178 L CA 0.316 54.950 54.840 -0.345 0.000 0.806 178 L CB 1.271 43.053 42.059 -0.461 0.000 1.175 178 L HN 0.869 nan 8.230 nan 0.000 0.431 179 Q N 3.802 123.489 119.800 -0.187 0.000 2.406 179 Q HA 0.601 4.941 4.340 -0.000 0.000 0.244 179 Q C -0.746 175.187 176.000 -0.112 0.000 0.884 179 Q CA 0.060 55.798 55.803 -0.108 0.000 0.813 179 Q CB 1.195 29.898 28.738 -0.059 0.000 1.368 179 Q HN 0.898 nan 8.270 nan 0.000 0.439 184 L N 1.388 122.509 121.223 -0.170 0.000 2.386 184 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 184 L C -0.913 175.821 176.870 -0.226 0.000 0.993 184 L CA -0.814 53.968 54.840 -0.097 0.000 0.819 184 L CB 1.887 43.924 42.059 -0.036 0.000 1.294 184 L HN -0.180 nan 8.230 nan 0.000 0.414 185 Y N 0.926 121.054 120.300 -0.286 0.000 2.301 185 Y HA 0.394 4.944 4.550 -0.000 0.000 0.325 185 Y C 0.551 176.237 175.900 -0.358 0.000 1.203 185 Y CA 0.064 57.862 58.100 -0.503 0.000 1.255 185 Y CB 1.767 39.526 38.460 -1.168 0.000 1.232 185 Y HN 0.376 nan 8.280 nan 0.000 0.501 186 T N 4.777 119.390 114.554 0.100 0.000 2.886 186 T HA 0.616 4.965 4.350 -0.000 0.000 0.292 186 T C -1.569 173.304 174.700 0.288 0.000 1.012 186 T CA -0.676 61.552 62.100 0.214 0.000 0.982 186 T CB 0.969 69.916 68.868 0.132 0.000 1.018 186 T HN 0.550 nan 8.240 nan 0.000 0.451 187 L N 2.771 124.190 121.223 0.326 0.000 2.434 187 L HA 0.849 5.188 4.340 -0.000 0.000 0.260 187 L C -0.831 176.171 176.870 0.220 0.000 0.983 187 L CA -0.404 54.604 54.840 0.279 0.000 0.820 187 L CB 2.010 44.254 42.059 0.308 0.000 1.361 187 L HN 0.784 nan 8.230 nan 0.000 0.410 188 S N 1.782 117.640 115.700 0.263 0.000 2.634 188 S HA 0.863 5.333 4.470 -0.000 0.000 0.296 188 S C -0.840 174.045 174.600 0.476 0.000 1.104 188 S CA -0.696 57.677 58.200 0.289 0.000 0.920 188 S CB 1.866 65.173 63.200 0.178 0.000 1.111 188 S HN 0.712 nan 8.310 nan 0.000 0.493 189 S N 0.581 116.559 115.700 0.463 0.000 2.546 189 S HA 0.738 5.208 4.470 -0.000 0.000 0.272 189 S C -1.003 173.940 174.600 0.572 0.000 1.140 189 S CA -0.425 58.088 58.200 0.522 0.000 0.920 189 S CB 1.264 64.732 63.200 0.447 0.000 1.083 189 S HN 1.446 nan 8.310 nan 0.000 0.476 190 S N 2.438 118.390 115.700 0.419 0.000 2.566 190 S HA 0.871 5.340 4.470 -0.000 0.000 0.298 190 S C -1.010 173.428 174.600 -0.270 0.000 1.083 190 S CA -0.747 57.535 58.200 0.137 0.000 0.978 190 S CB 1.633 64.976 63.200 0.238 0.000 1.073 190 S HN 1.160 nan 8.310 nan 0.000 0.491 191 V N 1.854 121.384 119.914 -0.639 0.000 2.623 191 V HA 0.697 4.816 4.120 -0.000 0.000 0.304 191 V C -1.105 174.654 176.094 -0.559 0.000 1.054 191 V CA -0.069 61.724 62.300 -0.845 0.000 0.882 191 V CB 2.065 32.898 31.823 -1.651 0.000 1.002 191 V HN 1.145 nan 8.190 nan 0.000 0.424 192 T N 6.420 120.728 114.554 -0.409 0.000 2.792 192 T HA 0.726 5.076 4.350 -0.000 0.000 0.280 192 T C -0.536 174.033 174.700 -0.218 0.000 0.990 192 T CA -0.328 61.608 62.100 -0.273 0.000 0.960 192 T CB 1.385 70.135 68.868 -0.196 0.000 0.939 192 T HN 1.151 nan 8.240 nan 0.000 0.439 193 V N 0.301 120.117 119.914 -0.163 0.000 3.078 193 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 193 V C 0.038 176.111 176.094 -0.035 0.000 1.138 193 V CA -1.153 61.091 62.300 -0.092 0.000 1.007 193 V CB 1.527 33.308 31.823 -0.069 0.000 1.045 193 V HN 0.745 nan 8.190 nan 0.000 0.432 194 T N 2.966 117.513 114.554 -0.012 0.000 2.704 194 T HA 0.062 4.412 4.350 -0.000 0.000 0.271 194 T C 1.630 176.355 174.700 0.042 0.000 1.000 194 T CA 0.923 63.029 62.100 0.009 0.000 1.216 194 T CB 0.358 69.232 68.868 0.011 0.000 0.961 194 T HN 1.348 nan 8.240 nan 0.000 0.515 195 S N 3.038 118.765 115.700 0.045 0.000 2.400 195 S HA -0.183 4.287 4.470 -0.000 0.000 0.234 195 S C 1.510 176.168 174.600 0.097 0.000 1.049 195 S CA 1.030 59.279 58.200 0.083 0.000 1.039 195 S CB -0.626 62.612 63.200 0.063 0.000 0.856 195 S HN 0.865 nan 8.310 nan 0.000 0.465 199 W N 3.222 124.517 121.300 -0.009 0.000 2.998 199 W HA 0.711 5.370 4.660 -0.000 0.000 0.335 199 W C -2.844 173.675 176.519 0.002 0.000 1.110 199 W CA -1.751 55.592 57.345 -0.003 0.000 1.230 199 W CB 1.940 31.393 29.460 -0.013 0.000 1.405 199 W HN -0.049 nan 8.180 nan 0.000 0.493 203 Q N 3.296 123.093 119.800 -0.006 0.000 2.462 203 Q HA 0.576 4.916 4.340 -0.000 0.000 0.247 203 Q C -0.422 175.658 176.000 0.134 0.000 1.044 203 Q CA -0.195 55.641 55.803 0.056 0.000 0.803 203 Q CB 1.656 30.434 28.738 0.067 0.000 1.190 203 Q HN 0.587 nan 8.270 nan 0.000 0.507 204 S N 3.203 118.969 115.700 0.111 0.000 2.571 204 S HA 0.055 4.525 4.470 -0.000 0.000 0.298 204 S C 0.030 174.788 174.600 0.263 0.000 1.280 204 S CA 0.165 58.478 58.200 0.189 0.000 1.052 204 S CB 0.304 63.576 63.200 0.119 0.000 0.799 204 S HN 0.532 nan 8.310 nan 0.000 0.501 205 I N 3.123 123.914 120.570 0.369 0.000 2.498 205 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 205 I C 0.112 176.430 176.117 0.335 0.000 1.032 205 I CA -0.539 60.957 61.300 0.326 0.000 1.073 205 I CB 2.501 40.647 38.000 0.243 0.000 1.251 205 I HN 0.705 nan 8.210 nan 0.000 0.426 209 N N 3.457 121.900 118.700 -0.428 0.000 2.399 209 N HA 0.684 5.424 4.740 -0.000 0.000 0.280 209 N C -1.282 174.079 175.510 -0.248 0.000 1.008 209 N CA -0.636 52.264 53.050 -0.249 0.000 0.894 209 N CB 2.179 40.563 38.487 -0.172 0.000 1.273 209 N HN 0.434 nan 8.380 nan 0.000 0.486 210 V N 1.528 121.325 119.914 -0.195 0.000 2.409 210 V HA 0.661 4.781 4.120 -0.000 0.000 0.290 210 V C -0.361 175.656 176.094 -0.129 0.000 1.017 210 V CA -0.703 61.486 62.300 -0.185 0.000 0.841 210 V CB 1.214 32.907 31.823 -0.215 0.000 1.003 210 V HN 0.812 nan 8.190 nan 0.000 0.426 211 A N 3.510 126.267 122.820 -0.104 0.000 2.301 211 A HA 0.669 4.989 4.320 -0.000 0.000 0.312 211 A C -0.341 177.232 177.584 -0.019 0.000 1.182 211 A CA -0.389 51.615 52.037 -0.055 0.000 0.826 211 A CB 0.415 19.386 19.000 -0.047 0.000 1.134 211 A HN 0.972 nan 8.150 nan 0.000 0.501 212 H N 4.317 123.318 119.070 -0.115 0.000 2.791 212 H HA 0.269 4.825 4.556 -0.000 0.000 0.272 212 H C -2.286 173.009 175.328 -0.055 0.000 1.188 212 H CA -1.853 54.127 56.048 -0.114 0.000 1.436 212 H CB 1.533 31.225 29.762 -0.118 0.000 1.467 212 H HN 0.402 nan 8.280 nan 0.000 0.500 213 P HA -0.198 nan 4.420 nan 0.000 0.216 213 P C 1.475 178.610 177.300 -0.275 0.000 1.157 213 P CA 2.086 65.070 63.100 -0.192 0.000 0.880 213 P CB 0.212 31.841 31.700 -0.119 0.000 0.791 214 A N 0.021 122.553 122.820 -0.480 0.000 1.917 214 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 214 A C 2.265 179.714 177.584 -0.224 0.000 1.182 214 A CA 2.721 54.546 52.037 -0.353 0.000 0.633 214 A CB -1.621 17.162 19.000 -0.362 0.000 0.819 214 A HN 0.384 nan 8.150 nan 0.000 0.448 215 S N -2.032 113.508 115.700 -0.267 0.000 2.575 215 S HA 0.234 4.704 4.470 -0.000 0.000 0.215 215 S C 0.614 175.220 174.600 0.010 0.000 0.966 215 S CA 0.807 59.020 58.200 0.020 0.000 0.911 215 S CB -0.391 62.974 63.200 0.275 0.000 0.780 215 S HN 0.835 nan 8.310 nan 0.000 0.514 216 S N 1.339 117.010 115.700 -0.049 0.000 3.614 216 S HA -0.126 4.344 4.470 -0.000 0.000 0.360 216 S C 0.219 174.822 174.600 0.005 0.000 1.023 216 S CA 0.982 59.169 58.200 -0.023 0.000 1.114 216 S CB -2.465 60.728 63.200 -0.012 0.000 0.907 216 S HN 1.236 nan 8.310 nan 0.000 0.470 217 T N -1.427 113.142 114.554 0.024 0.000 2.912 217 T HA 0.687 5.036 4.350 -0.000 0.000 0.299 217 T C -1.069 173.639 174.700 0.014 0.000 1.052 217 T CA -1.007 61.108 62.100 0.025 0.000 0.996 217 T CB 1.937 70.829 68.868 0.041 0.000 1.070 217 T HN 0.223 nan 8.240 nan 0.000 0.465 218 K N 1.638 122.032 120.400 -0.010 0.000 2.316 218 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 218 K C -1.414 175.158 176.600 -0.046 0.000 0.934 218 K CA -1.126 55.141 56.287 -0.033 0.000 0.802 218 K CB 2.790 35.269 32.500 -0.035 0.000 1.171 218 K HN 0.525 nan 8.250 nan 0.000 0.426 219 V N 1.931 121.801 119.914 -0.073 0.000 2.709 219 V HA 0.385 4.505 4.120 -0.000 0.000 0.308 219 V C -1.731 174.306 176.094 -0.096 0.000 1.062 219 V CA -0.569 61.684 62.300 -0.077 0.000 0.901 219 V CB 1.930 33.699 31.823 -0.090 0.000 1.003 219 V HN 0.720 nan 8.190 nan 0.000 0.425 220 D N 5.997 126.354 120.400 -0.071 0.000 2.308 220 D HA 0.486 5.126 4.640 -0.000 0.000 0.242 220 D C -0.879 175.390 176.300 -0.051 0.000 1.059 220 D CA -0.465 53.491 54.000 -0.074 0.000 0.830 220 D CB 1.947 42.720 40.800 -0.044 0.000 1.161 220 D HN 0.428 nan 8.370 nan 0.000 0.494 221 K N 1.924 122.286 120.400 -0.062 0.000 2.483 221 K HA 0.211 4.531 4.320 -0.000 0.000 0.256 221 K C -0.112 176.511 176.600 0.038 0.000 0.961 221 K CA -0.636 55.645 56.287 -0.009 0.000 0.873 221 K CB 2.672 35.164 32.500 -0.013 0.000 1.107 221 K HN 0.315 nan 8.250 nan 0.000 0.432 222 K N 4.849 125.297 120.400 0.079 0.000 2.339 222 K HA 0.152 4.472 4.320 -0.000 0.000 0.286 222 K C 0.253 176.971 176.600 0.196 0.000 1.050 222 K CA -0.468 55.904 56.287 0.141 0.000 0.956 222 K CB 0.504 33.078 32.500 0.124 0.000 0.990 222 K HN 0.321 nan 8.250 nan 0.000 0.475 227 P HA 0.161 nan 4.420 nan 0.000 0.269 227 P C 0.073 177.478 177.300 0.176 0.000 1.209 227 P CA 0.010 63.234 63.100 0.207 0.000 0.776 227 P CB 0.731 32.386 31.700 -0.074 0.000 0.876 228 R N 0.000 120.608 120.500 0.181 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 56.170 56.100 0.117 0.000 0.921 228 R CB 0.000 30.365 30.300 0.109 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535