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 2zgs_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTANL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.324 176.300 0.040 0.000 1.140 0 M CA 0.000 55.319 55.300 0.032 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 Q N 1.539 121.367 119.800 0.047 0.000 2.352 1 Q HA 0.641 5.065 4.340 0.139 0.000 0.260 1 Q C -0.042 175.990 176.000 0.054 0.000 0.976 1 Q CA 0.505 56.346 55.803 0.062 0.000 0.881 1 Q CB 1.094 29.877 28.738 0.074 0.000 1.235 1 Q HN 0.908 nan 8.270 nan 0.000 0.419 2 G N 0.182 109.017 108.800 0.058 0.000 2.690 2 G HA2 0.532 4.576 3.960 0.139 0.000 0.291 2 G HA3 0.532 4.576 3.960 0.139 0.000 0.291 2 G C -1.481 173.413 174.900 -0.009 0.000 1.403 2 G CA -0.457 44.657 45.100 0.024 0.000 0.864 2 G HN 0.381 nan 8.290 nan 0.000 0.480 3 V N 1.520 121.392 119.914 -0.070 0.000 2.448 3 V HA 0.520 4.723 4.120 0.139 0.000 0.295 3 V C -0.660 175.321 176.094 -0.189 0.000 1.025 3 V CA -1.040 61.144 62.300 -0.193 0.000 0.859 3 V CB 1.618 33.329 31.823 -0.187 0.000 0.988 3 V HN 0.674 nan 8.190 nan 0.000 0.431 4 N N 4.347 122.913 118.700 -0.225 0.000 2.258 4 N HA 0.577 5.400 4.740 0.139 0.000 0.299 4 N C -1.524 173.763 175.510 -0.373 0.000 1.047 4 N CA -0.560 52.324 53.050 -0.277 0.000 0.814 4 N CB 2.711 41.126 38.487 -0.120 0.000 1.413 4 N HN 0.376 nan 8.380 nan 0.000 0.478 5 I N 2.887 123.135 120.570 -0.536 0.000 2.406 5 I HA 0.386 4.640 4.170 0.139 0.000 0.290 5 I C -0.916 174.850 176.117 -0.584 0.000 0.999 5 I CA -0.527 60.534 61.300 -0.398 0.000 1.124 5 I CB 0.541 38.391 38.000 -0.250 0.000 1.289 5 I HN 0.384 nan 8.210 nan 0.000 0.441 6 Y N 3.778 124.046 120.300 -0.052 0.000 2.406 6 Y HA 0.381 5.002 4.550 0.117 0.000 0.340 6 Y C -0.019 175.887 175.900 0.009 0.000 0.975 6 Y CA -0.847 57.242 58.100 -0.019 0.000 1.056 6 Y CB 1.520 39.971 38.460 -0.016 0.000 1.210 6 Y HN 0.458 nan 8.280 nan 0.000 0.448 7 N N 3.494 122.287 118.700 0.154 0.000 2.457 7 N HA 0.526 5.350 4.740 0.139 0.000 0.250 7 N C -1.548 174.061 175.510 0.166 0.000 0.982 7 N CA -0.390 52.736 53.050 0.126 0.000 0.941 7 N CB 0.792 39.323 38.487 0.073 0.000 1.120 7 N HN 0.392 nan 8.380 nan 0.000 0.505 8 I N 1.483 122.176 120.570 0.205 0.000 2.330 8 I HA 0.235 4.488 4.170 0.139 0.000 0.289 8 I C 0.162 176.466 176.117 0.313 0.000 1.001 8 I CA -0.356 61.096 61.300 0.253 0.000 1.193 8 I CB 1.325 39.520 38.000 0.325 0.000 1.345 8 I HN 0.335 nan 8.210 nan 0.000 0.461 9 S N 4.245 120.077 115.700 0.220 0.000 2.580 9 S HA 0.571 5.125 4.470 0.139 0.000 0.274 9 S C 0.531 175.213 174.600 0.138 0.000 1.329 9 S CA -0.782 57.534 58.200 0.194 0.000 1.036 9 S CB 1.005 64.267 63.200 0.104 0.000 0.919 9 S HN 0.783 nan 8.310 nan 0.000 0.515 10 A N 1.826 124.668 122.820 0.037 0.000 2.580 10 A HA 0.434 4.838 4.320 0.139 0.000 0.244 10 A C 1.492 178.937 177.584 -0.232 0.000 1.045 10 A CA 0.434 52.222 52.037 -0.415 0.000 0.761 10 A CB -1.164 17.631 19.000 -0.341 0.000 0.962 10 A HN 1.854 nan 8.150 nan 0.000 0.512 11 G N 1.721 110.364 108.800 -0.262 0.000 2.157 11 G HA2 -0.070 3.974 3.960 0.139 0.000 0.239 11 G HA3 -0.070 3.974 3.960 0.139 0.000 0.239 11 G C 0.410 175.290 174.900 -0.033 0.000 0.982 11 G CA 0.991 46.026 45.100 -0.108 0.000 0.650 11 G HN 2.345 nan 8.290 nan 0.000 0.527 12 T N -1.997 112.557 114.554 0.000 0.000 2.888 12 T HA 0.868 5.301 4.350 0.139 0.000 0.288 12 T C -0.023 174.718 174.700 0.069 0.000 1.063 12 T CA 0.448 62.566 62.100 0.031 0.000 1.010 12 T CB 2.293 71.188 68.868 0.045 0.000 1.214 12 T HN 1.596 nan 8.240 nan 0.000 0.533 13 S N -0.482 115.238 115.700 0.034 0.000 2.667 13 S HA 0.855 5.409 4.470 0.139 0.000 0.292 13 S C -0.589 174.023 174.600 0.019 0.000 1.126 13 S CA -0.510 57.711 58.200 0.035 0.000 0.881 13 S CB 1.322 64.475 63.200 -0.079 0.000 1.132 13 S HN 1.820 nan 8.310 nan 0.000 0.492 14 V N -1.304 118.611 119.914 0.002 0.000 2.841 14 V HA 0.652 4.855 4.120 0.139 0.000 0.310 14 V C -1.538 174.495 176.094 -0.101 0.000 1.090 14 V CA -0.883 61.399 62.300 -0.030 0.000 0.930 14 V CB 1.770 33.581 31.823 -0.019 0.000 1.014 14 V HN 0.883 nan 8.190 nan 0.000 0.425 15 D N 3.863 124.225 120.400 -0.063 0.000 2.225 15 D HA 0.496 5.219 4.640 0.139 0.000 0.248 15 D C -0.005 176.247 176.300 -0.080 0.000 1.096 15 D CA 0.025 53.987 54.000 -0.065 0.000 0.863 15 D CB 2.108 42.895 40.800 -0.021 0.000 1.156 15 D HN 0.588 nan 8.370 nan 0.000 0.450 16 L N 1.574 122.722 121.223 -0.124 0.000 2.397 16 L HA 0.211 4.634 4.340 0.139 0.000 0.271 16 L C 1.601 178.528 176.870 0.095 0.000 1.148 16 L CA -0.506 54.281 54.840 -0.089 0.000 0.825 16 L CB 0.919 42.909 42.059 -0.115 0.000 1.117 16 L HN 0.445 nan 8.230 nan 0.000 0.456 17 A N 3.063 126.026 122.820 0.238 0.000 1.968 17 A HA 0.244 4.647 4.320 0.139 0.000 0.217 17 A C 1.043 178.685 177.584 0.096 0.000 1.169 17 A CA 1.208 53.331 52.037 0.144 0.000 0.638 17 A CB -0.078 18.996 19.000 0.124 0.000 0.812 17 A HN 0.732 nan 8.150 nan 0.000 0.446 18 A N 0.824 123.712 122.820 0.114 0.000 2.332 18 A HA 0.633 5.037 4.320 0.139 0.000 0.300 18 A C -2.798 174.825 177.584 0.064 0.000 1.153 18 A CA -1.802 50.279 52.037 0.075 0.000 0.764 18 A CB 0.744 19.784 19.000 0.067 0.000 1.174 18 A HN 0.193 nan 8.150 nan 0.000 0.467 19 P HA 0.181 nan 4.420 nan 0.000 0.269 19 P C -0.388 176.943 177.300 0.052 0.000 1.215 19 P CA 0.060 63.186 63.100 0.044 0.000 0.780 19 P CB 0.992 32.719 31.700 0.046 0.000 0.898 20 V N 2.418 122.364 119.914 0.054 0.000 2.383 20 V HA 0.359 4.563 4.120 0.139 0.000 0.275 20 V C 0.903 177.054 176.094 0.095 0.000 1.036 20 V CA 0.311 62.653 62.300 0.069 0.000 0.889 20 V CB 0.984 32.841 31.823 0.056 0.000 0.985 20 V HN 0.767 nan 8.190 nan 0.000 0.459 21 T N 2.714 117.325 114.554 0.096 0.000 2.693 21 T HA 0.337 4.771 4.350 0.139 0.000 0.278 21 T C 0.028 174.789 174.700 0.102 0.000 0.994 21 T CA -0.347 61.811 62.100 0.097 0.000 1.033 21 T CB 1.712 70.625 68.868 0.075 0.000 1.342 21 T HN 0.601 nan 8.240 nan 0.000 0.538 22 T N 1.608 116.213 114.554 0.085 0.000 2.822 22 T HA 0.386 4.819 4.350 0.139 0.000 0.288 22 T C 1.300 176.065 174.700 0.108 0.000 0.991 22 T CA 1.438 63.591 62.100 0.089 0.000 1.176 22 T CB -0.315 68.592 68.868 0.066 0.000 0.951 22 T HN 1.239 nan 8.240 nan 0.000 0.526 23 G N 3.305 112.192 108.800 0.145 0.000 2.194 23 G HA2 -0.187 3.856 3.960 0.139 0.000 0.236 23 G HA3 -0.187 3.856 3.960 0.139 0.000 0.236 23 G C -0.116 174.882 174.900 0.163 0.000 0.987 23 G CA -0.207 44.992 45.100 0.165 0.000 0.635 23 G HN 0.658 nan 8.290 nan 0.000 0.520 24 D N 0.225 120.710 120.400 0.141 0.000 2.388 24 D HA 0.710 5.434 4.640 0.139 0.000 0.254 24 D C 0.595 176.956 176.300 0.102 0.000 1.111 24 D CA -0.053 54.023 54.000 0.127 0.000 0.993 24 D CB 1.123 41.987 40.800 0.108 0.000 1.118 24 D HN 0.119 nan 8.370 nan 0.000 0.502 25 I N 0.434 121.050 120.570 0.077 0.000 2.686 25 I HA 0.381 4.634 4.170 0.139 0.000 0.295 25 I C -0.512 175.600 176.117 -0.007 0.000 1.114 25 I CA -0.990 60.282 61.300 -0.047 0.000 1.038 25 I CB 1.406 39.327 38.000 -0.132 0.000 1.238 25 I HN 0.041 nan 8.210 nan 0.000 0.420 26 V N 4.578 124.415 119.914 -0.129 0.000 2.638 26 V HA 0.745 4.948 4.120 0.139 0.000 0.306 26 V C -0.826 175.109 176.094 -0.266 0.000 1.052 26 V CA 0.142 62.328 62.300 -0.188 0.000 0.885 26 V CB 2.196 33.867 31.823 -0.254 0.000 0.999 26 V HN 0.923 nan 8.190 nan 0.000 0.424 27 T N 7.464 121.833 114.554 -0.308 0.000 2.841 27 T HA 0.599 5.032 4.350 0.139 0.000 0.285 27 T C -1.013 173.352 174.700 -0.557 0.000 0.991 27 T CA -0.008 61.846 62.100 -0.410 0.000 0.966 27 T CB 0.957 69.540 68.868 -0.475 0.000 0.962 27 T HN 0.430 nan 8.240 nan 0.000 0.438 28 F N 2.897 122.611 119.950 -0.392 0.000 2.405 28 F HA 0.581 5.166 4.527 0.097 0.000 0.355 28 F C -0.174 175.313 175.800 -0.521 0.000 1.121 28 F CA -1.024 56.792 58.000 -0.307 0.000 1.112 28 F CB 0.606 39.486 39.000 -0.200 0.000 1.126 28 F HN 0.454 nan 8.300 nan 0.000 0.481 29 F N 1.634 121.542 119.950 -0.069 0.000 2.427 29 F HA 0.451 5.053 4.527 0.127 0.000 0.346 29 F C 0.315 175.950 175.800 -0.276 0.000 1.120 29 F CA -0.661 57.246 58.000 -0.155 0.000 1.033 29 F CB 1.867 40.810 39.000 -0.095 0.000 1.126 29 F HN 0.312 nan 8.300 nan 0.000 0.462 30 S N 0.919 116.468 115.700 -0.252 0.000 2.473 30 S HA 0.337 4.891 4.470 0.139 0.000 0.307 30 S C 0.480 174.996 174.600 -0.141 0.000 1.094 30 S CA -0.565 57.421 58.200 -0.357 0.000 1.070 30 S CB 1.029 63.707 63.200 -0.871 0.000 1.019 30 S HN 0.673 nan 8.310 nan 0.000 0.480 31 S N 3.015 118.672 115.700 -0.072 0.000 2.671 31 S HA 0.602 5.155 4.470 0.139 0.000 0.220 31 S C 0.381 174.970 174.600 -0.018 0.000 0.951 31 S CA -0.029 58.154 58.200 -0.029 0.000 0.932 31 S CB -0.269 62.922 63.200 -0.015 0.000 0.777 31 S HN 1.068 nan 8.310 nan 0.000 0.508 32 A N 0.824 123.630 122.820 -0.023 0.000 2.609 32 A HA 0.750 5.153 4.320 0.139 0.000 0.291 32 A C -1.675 175.914 177.584 0.009 0.000 1.096 32 A CA -0.683 51.353 52.037 -0.000 0.000 0.684 32 A CB 1.387 20.399 19.000 0.020 0.000 1.282 32 A HN 0.471 nan 8.150 nan 0.000 0.412 33 L N 2.236 123.449 121.223 -0.016 0.000 2.611 33 L HA 0.472 4.895 4.340 0.139 0.000 0.263 33 L C -1.649 175.162 176.870 -0.097 0.000 0.969 33 L CA -0.236 54.559 54.840 -0.074 0.000 0.894 33 L CB 1.369 43.357 42.059 -0.118 0.000 1.229 33 L HN 0.862 nan 8.230 nan 0.000 0.416 34 N N 5.233 123.861 118.700 -0.120 0.000 2.706 34 N HA 0.315 5.139 4.740 0.139 0.000 0.240 34 N C 0.505 175.933 175.510 -0.137 0.000 1.039 34 N CA -0.352 52.638 53.050 -0.101 0.000 0.888 34 N CB 0.623 39.070 38.487 -0.066 0.000 1.128 34 N HN 0.709 nan 8.380 nan 0.000 0.512 35 L N 1.317 122.464 121.223 -0.127 0.000 2.610 35 L HA 0.166 4.589 4.340 0.139 0.000 0.232 35 L C 0.517 177.346 176.870 -0.068 0.000 1.149 35 L CA 0.307 55.079 54.840 -0.112 0.000 0.872 35 L CB -0.067 41.945 42.059 -0.079 0.000 0.992 35 L HN 0.402 nan 8.230 nan 0.000 0.447 36 N N 0.200 118.865 118.700 -0.059 0.000 2.351 36 N HA 0.232 5.056 4.740 0.139 0.000 0.254 36 N C 0.384 175.869 175.510 -0.041 0.000 1.241 36 N CA -0.001 53.025 53.050 -0.040 0.000 0.883 36 N CB 0.849 39.319 38.487 -0.028 0.000 1.202 36 N HN 0.099 nan 8.380 nan 0.000 0.512 37 A N 0.082 122.868 122.820 -0.056 0.000 2.346 37 A HA 0.573 4.976 4.320 0.139 0.000 0.255 37 A C 1.254 178.814 177.584 -0.041 0.000 1.113 37 A CA 0.186 52.192 52.037 -0.051 0.000 0.798 37 A CB -0.259 18.700 19.000 -0.069 0.000 1.073 37 A HN 0.212 nan 8.150 nan 0.000 0.502 38 G N -1.089 107.691 108.800 -0.034 0.000 2.443 38 G HA2 0.482 4.526 3.960 0.139 0.000 0.286 38 G HA3 0.482 4.526 3.960 0.139 0.000 0.286 38 G C 0.437 175.319 174.900 -0.031 0.000 1.393 38 G CA 0.188 45.271 45.100 -0.028 0.000 1.080 38 G HN 1.638 nan 8.290 nan 0.000 0.566 39 A N -0.807 121.998 122.820 -0.026 0.000 2.328 39 A HA 0.664 5.067 4.320 0.139 0.000 0.284 39 A C 0.821 178.388 177.584 -0.028 0.000 1.160 39 A CA 0.243 52.264 52.037 -0.026 0.000 0.818 39 A CB 0.346 19.333 19.000 -0.020 0.000 1.087 39 A HN 1.252 nan 8.150 nan 0.000 0.504 40 G N 0.488 109.268 108.800 -0.033 0.000 2.599 40 G HA2 0.419 4.462 3.960 0.139 0.000 0.264 40 G HA3 0.419 4.462 3.960 0.139 0.000 0.264 40 G C 0.107 174.990 174.900 -0.030 0.000 1.200 40 G CA -0.234 44.845 45.100 -0.035 0.000 0.896 40 G HN 1.049 nan 8.290 nan 0.000 0.536 41 N N -0.203 118.481 118.700 -0.027 0.000 2.672 41 N HA 0.275 5.099 4.740 0.139 0.000 0.295 41 N C -1.701 173.796 175.510 -0.021 0.000 1.924 41 N CA -0.984 52.053 53.050 -0.021 0.000 0.851 41 N CB 1.776 40.255 38.487 -0.013 0.000 1.281 41 N HN 0.349 nan 8.380 nan 0.000 0.494 42 P HA 0.120 nan 4.420 nan 0.000 0.257 42 P C -0.662 176.605 177.300 -0.056 0.000 1.241 42 P CA 0.029 63.101 63.100 -0.047 0.000 0.816 42 P CB 0.280 31.944 31.700 -0.061 0.000 1.150 43 N N 0.855 119.523 118.700 -0.053 0.000 2.499 43 N HA 0.132 4.955 4.740 0.139 0.000 0.281 43 N C 0.920 176.404 175.510 -0.042 0.000 1.098 43 N CA -0.466 52.551 53.050 -0.056 0.000 0.979 43 N CB 0.779 39.239 38.487 -0.046 0.000 1.121 43 N HN -0.024 nan 8.380 nan 0.000 0.466 44 N N 0.248 118.921 118.700 -0.045 0.000 2.439 44 N HA 0.035 4.858 4.740 0.139 0.000 0.176 44 N C -0.413 175.060 175.510 -0.062 0.000 1.029 44 N CA 0.969 53.984 53.050 -0.059 0.000 0.886 44 N CB 0.579 39.016 38.487 -0.084 0.000 1.057 44 N HN 0.460 nan 8.380 nan 0.000 0.437 45 T N 0.095 114.628 114.554 -0.034 0.000 2.982 45 T HA 0.327 4.761 4.350 0.139 0.000 0.321 45 T C -0.719 174.055 174.700 0.124 0.000 1.229 45 T CA -0.710 61.396 62.100 0.011 0.000 1.044 45 T CB 2.436 71.172 68.868 -0.221 0.000 1.184 45 T HN 0.127 nan 8.240 nan 0.000 0.477 46 T N -0.753 113.885 114.554 0.141 0.000 2.909 46 T HA 0.869 5.302 4.350 0.139 0.000 0.299 46 T C -1.100 173.682 174.700 0.137 0.000 1.073 46 T CA -0.973 61.170 62.100 0.072 0.000 0.999 46 T CB 1.957 70.867 68.868 0.069 0.000 1.098 46 T HN 0.879 nan 8.240 nan 0.000 0.477 47 A N 2.958 125.763 122.820 -0.025 0.000 2.343 47 A HA 0.809 5.212 4.320 0.139 0.000 0.308 47 A C -0.717 176.773 177.584 -0.157 0.000 1.092 47 A CA -0.919 50.970 52.037 -0.247 0.000 0.751 47 A CB 0.935 19.532 19.000 -0.672 0.000 1.203 47 A HN 0.836 nan 8.150 nan 0.000 0.452 48 N N 1.721 120.412 118.700 -0.015 0.000 2.229 48 N HA 0.574 5.397 4.740 0.139 0.000 0.298 48 N C -1.494 173.929 175.510 -0.146 0.000 1.114 48 N CA -0.497 52.498 53.050 -0.092 0.000 0.776 48 N CB 2.081 40.482 38.487 -0.143 0.000 1.501 48 N HN 0.534 nan 8.380 nan 0.000 0.474 49 L N 1.728 122.738 121.223 -0.355 0.000 2.325 49 L HA 0.575 4.999 4.340 0.139 0.000 0.281 49 L C -0.998 175.626 176.870 -0.409 0.000 1.004 49 L CA -0.632 54.069 54.840 -0.231 0.000 0.823 49 L CB 0.614 42.541 42.059 -0.220 0.000 1.236 49 L HN 0.355 nan 8.230 nan 0.000 0.415 50 F N 1.083 121.011 119.950 -0.035 0.000 2.538 50 F HA 0.734 5.335 4.527 0.123 0.000 0.325 50 F C 0.708 176.500 175.800 -0.014 0.000 1.066 50 F CA -0.615 57.346 58.000 -0.065 0.000 0.946 50 F CB 1.772 40.679 39.000 -0.155 0.000 1.199 50 F HN 0.488 nan 8.300 nan 0.000 0.473 51 A N 0.894 123.833 122.820 0.198 0.000 2.257 51 A HA 0.284 4.688 4.320 0.139 0.000 0.289 51 A C 1.361 179.006 177.584 0.101 0.000 1.095 51 A CA -0.313 51.803 52.037 0.132 0.000 0.836 51 A CB 0.325 19.395 19.000 0.116 0.000 1.111 51 A HN 0.961 nan 8.150 nan 0.000 0.497 52 E N 0.044 120.283 120.200 0.065 0.000 2.160 52 E HA -0.250 4.183 4.350 0.139 0.000 0.195 52 E C 1.100 177.711 176.600 0.018 0.000 0.991 52 E CA 1.786 58.207 56.400 0.035 0.000 0.810 52 E CB -0.182 29.535 29.700 0.029 0.000 0.742 52 E HN 0.784 nan 8.360 nan 0.000 0.466 53 N N -0.840 117.878 118.700 0.030 0.000 2.461 53 N HA 0.037 4.861 4.740 0.139 0.000 0.188 53 N C 1.060 176.575 175.510 0.009 0.000 1.134 53 N CA 0.951 54.011 53.050 0.016 0.000 0.878 53 N CB 0.591 39.093 38.487 0.024 0.000 0.972 53 N HN 0.238 nan 8.380 nan 0.000 0.456 54 G N -1.836 106.975 108.800 0.019 0.000 2.176 54 G HA2 -0.165 3.879 3.960 0.139 0.000 0.232 54 G HA3 -0.165 3.879 3.960 0.139 0.000 0.232 54 G C 0.228 175.192 174.900 0.108 0.000 0.986 54 G CA -0.055 45.044 45.100 -0.002 0.000 0.643 54 G HN 0.772 nan 8.290 nan 0.000 0.522 55 A N -0.243 122.655 122.820 0.130 0.000 2.462 55 A HA 0.568 4.972 4.320 0.139 0.000 0.243 55 A C -0.033 177.672 177.584 0.202 0.000 1.076 55 A CA 0.025 52.158 52.037 0.160 0.000 0.773 55 A CB 0.154 19.230 19.000 0.126 0.000 1.010 55 A HN 0.699 nan 8.150 nan 0.000 0.493 56 Y N 2.884 123.237 120.300 0.088 0.000 2.613 56 Y HA 0.141 4.780 4.550 0.147 0.000 0.354 56 Y C 1.060 176.965 175.900 0.008 0.000 1.063 56 Y CA -0.178 57.881 58.100 -0.068 0.000 1.384 56 Y CB 0.599 39.054 38.460 -0.009 0.000 1.199 56 Y HN 0.614 nan 8.280 nan 0.000 0.517 57 L N 3.011 124.289 121.223 0.091 0.000 2.056 57 L HA -0.067 4.357 4.340 0.139 0.000 0.207 57 L C 0.072 177.073 176.870 0.218 0.000 1.078 57 L CA 1.234 56.203 54.840 0.214 0.000 0.749 57 L CB -0.428 41.765 42.059 0.224 0.000 0.901 57 L HN 0.485 nan 8.230 nan 0.000 0.433 58 L N -1.685 119.529 121.223 -0.015 0.000 2.516 58 L HA 0.346 4.770 4.340 0.139 0.000 0.267 58 L C -1.312 175.534 176.870 -0.040 0.000 0.957 58 L CA -0.533 54.230 54.840 -0.128 0.000 0.860 58 L CB 1.328 43.111 42.059 -0.461 0.000 1.265 58 L HN 0.130 nan 8.230 nan 0.000 0.403 59 H N 5.271 124.288 119.070 -0.089 0.000 2.551 59 H HA 0.669 5.305 4.556 0.133 0.000 0.321 59 H C -1.289 173.862 175.328 -0.296 0.000 1.028 59 H CA -0.450 55.544 56.048 -0.089 0.000 1.215 59 H CB 0.880 30.596 29.762 -0.077 0.000 1.414 59 H HN 0.584 nan 8.280 nan 0.000 0.480 60 I N 4.819 125.024 120.570 -0.608 0.000 2.354 60 I HA 0.490 4.744 4.170 0.139 0.000 0.286 60 I C -0.344 175.189 176.117 -0.974 0.000 1.007 60 I CA -0.726 60.047 61.300 -0.878 0.000 1.167 60 I CB 1.423 39.062 38.000 -0.602 0.000 1.320 60 I HN 0.687 nan 8.210 nan 0.000 0.458 61 A N 6.996 129.143 122.820 -1.122 0.000 2.304 61 A HA 0.761 5.164 4.320 0.139 0.000 0.314 61 A C -0.982 176.183 177.584 -0.699 0.000 1.187 61 A CA -0.343 51.228 52.037 -0.777 0.000 0.810 61 A CB 0.345 18.931 19.000 -0.690 0.000 1.183 61 A HN 0.521 nan 8.150 nan 0.000 0.487 62 F N 1.781 121.532 119.950 -0.332 0.000 2.405 62 F HA 0.514 5.121 4.527 0.133 0.000 0.355 62 F C 0.948 176.627 175.800 -0.202 0.000 1.121 62 F CA 0.023 57.874 58.000 -0.247 0.000 1.112 62 F CB 1.493 40.346 39.000 -0.245 0.000 1.126 62 F HN 0.492 nan 8.300 nan 0.000 0.481 63 R N 4.647 125.133 120.500 -0.025 0.000 2.422 63 R HA 0.368 4.791 4.340 0.139 0.000 0.307 63 R C 0.503 176.793 176.300 -0.016 0.000 1.004 63 R CA -0.460 55.614 56.100 -0.043 0.000 0.882 63 R CB 1.374 31.623 30.300 -0.085 0.000 1.164 63 R HN 0.759 nan 8.270 nan 0.000 0.489 64 L N 1.436 122.649 121.223 -0.017 0.000 2.005 64 L HA -0.215 4.209 4.340 0.139 0.000 0.207 64 L C 2.161 179.023 176.870 -0.014 0.000 1.072 64 L CA 1.566 56.399 54.840 -0.013 0.000 0.744 64 L CB -0.218 41.822 42.059 -0.032 0.000 0.895 64 L HN 0.624 nan 8.230 nan 0.000 0.433 65 Q N -0.047 119.740 119.800 -0.022 0.000 2.124 65 Q HA -0.214 4.210 4.340 0.139 0.000 0.202 65 Q C 1.831 177.820 176.000 -0.019 0.000 0.977 65 Q CA 1.371 57.163 55.803 -0.020 0.000 0.850 65 Q CB -0.076 28.649 28.738 -0.022 0.000 0.901 65 Q HN 0.569 nan 8.270 nan 0.000 0.429 66 E N 0.530 120.713 120.200 -0.027 0.000 2.481 66 E HA -0.041 4.393 4.350 0.139 0.000 0.195 66 E C -0.139 176.448 176.600 -0.022 0.000 1.047 66 E CA -0.345 56.037 56.400 -0.030 0.000 0.867 66 E CB 0.121 29.793 29.700 -0.047 0.000 0.858 66 E HN 0.202 nan 8.360 nan 0.000 0.513 67 N N 1.044 119.736 118.700 -0.013 0.000 2.669 67 N HA -0.179 4.644 4.740 0.139 0.000 0.266 67 N C -1.538 173.972 175.510 0.001 0.000 1.024 67 N CA 0.616 53.669 53.050 0.005 0.000 0.766 67 N CB -0.858 37.636 38.487 0.010 0.000 0.898 67 N HN 0.098 nan 8.380 nan 0.000 0.548 68 V N 1.296 121.200 119.914 -0.017 0.000 3.167 68 V HA 0.617 4.820 4.120 0.139 0.000 0.293 68 V C -1.277 174.749 176.094 -0.114 0.000 1.379 68 V CA -0.919 61.355 62.300 -0.043 0.000 1.019 68 V CB 1.975 33.764 31.823 -0.057 0.000 1.115 68 V HN 0.101 nan 8.190 nan 0.000 0.442 69 I N 5.422 125.890 120.570 -0.170 0.000 2.406 69 I HA 0.564 4.817 4.170 0.139 0.000 0.290 69 I C -0.096 175.703 176.117 -0.530 0.000 0.999 69 I CA -0.007 61.019 61.300 -0.458 0.000 1.124 69 I CB 1.562 39.260 38.000 -0.502 0.000 1.289 69 I HN 0.402 nan 8.210 nan 0.000 0.441 70 I N 5.609 125.747 120.570 -0.720 0.000 2.525 70 I HA 0.470 4.723 4.170 0.139 0.000 0.301 70 I C -1.059 174.512 176.117 -0.909 0.000 0.992 70 I CA -0.549 60.410 61.300 -0.568 0.000 1.162 70 I CB 1.336 39.097 38.000 -0.398 0.000 1.332 70 I HN 0.304 nan 8.210 nan 0.000 0.458 71 F N 4.595 124.412 119.950 -0.221 0.000 2.518 71 F HA 0.538 5.149 4.527 0.139 0.000 0.323 71 F C 0.075 175.856 175.800 -0.032 0.000 1.129 71 F CA -0.593 57.267 58.000 -0.233 0.000 0.920 71 F CB 1.375 40.252 39.000 -0.204 0.000 1.160 71 F HN 0.360 nan 8.300 nan 0.000 0.440 72 N N 0.177 118.938 118.700 0.102 0.000 3.277 72 N HA 0.632 5.456 4.740 0.139 0.000 0.278 72 N C -1.618 174.124 175.510 0.387 0.000 1.544 72 N CA -0.518 52.714 53.050 0.303 0.000 0.869 72 N CB 2.359 40.955 38.487 0.182 0.000 1.584 72 N HN 0.485 nan 8.380 nan 0.000 0.564 73 S N -0.642 115.349 115.700 0.484 0.000 2.638 73 S HA 0.815 5.368 4.470 0.139 0.000 0.274 73 S C -1.381 173.412 174.600 0.321 0.000 1.157 73 S CA -0.824 57.627 58.200 0.419 0.000 0.826 73 S CB 2.584 66.017 63.200 0.388 0.000 1.139 73 S HN 0.711 nan 8.310 nan 0.000 0.474 74 R N 0.474 121.068 120.500 0.156 0.000 2.644 74 R HA 0.326 4.750 4.340 0.139 0.000 0.257 74 R C -1.786 174.521 176.300 0.011 0.000 1.082 74 R CA -0.857 55.208 56.100 -0.059 0.000 0.927 74 R CB 0.591 30.540 30.300 -0.585 0.000 1.258 74 R HN 0.459 nan 8.270 nan 0.000 0.459 75 Q N 2.454 122.246 119.800 -0.014 0.000 2.443 75 Q HA 0.168 4.591 4.340 0.139 0.000 0.232 75 Q C -1.507 174.492 176.000 -0.003 0.000 1.026 75 Q CA -1.665 54.147 55.803 0.015 0.000 0.924 75 Q CB 0.716 29.457 28.738 0.005 0.000 1.256 75 Q HN 0.487 nan 8.270 nan 0.000 0.519 76 P HA -0.224 nan 4.420 nan 0.000 0.219 76 P C -0.164 177.121 177.300 -0.026 0.000 1.158 76 P CA 1.815 64.921 63.100 0.009 0.000 0.895 76 P CB 0.318 32.022 31.700 0.005 0.000 0.792 77 D N -1.212 119.163 120.400 -0.042 0.000 2.673 77 D HA 0.263 4.986 4.640 0.139 0.000 0.278 77 D C 0.919 177.171 176.300 -0.080 0.000 1.393 77 D CA -0.087 53.878 54.000 -0.059 0.000 0.805 77 D CB 0.999 41.776 40.800 -0.037 0.000 1.110 77 D HN 0.147 nan 8.370 nan 0.000 0.476 78 G N 1.697 110.433 108.800 -0.107 0.000 2.601 78 G HA2 0.557 4.600 3.960 0.139 0.000 0.317 78 G HA3 0.557 4.600 3.960 0.139 0.000 0.317 78 G C -2.510 172.275 174.900 -0.191 0.000 1.246 78 G CA -1.038 43.996 45.100 -0.109 0.000 1.012 78 G HN -0.159 nan 8.290 nan 0.000 0.494 79 P HA 0.149 nan 4.420 nan 0.000 0.274 79 P C -0.753 176.462 177.300 -0.142 0.000 1.246 79 P CA -0.515 62.505 63.100 -0.133 0.000 0.795 79 P CB 1.014 32.703 31.700 -0.017 0.000 1.006 80 W N 0.570 121.855 121.300 -0.025 0.000 2.170 80 W HA 0.126 4.864 4.660 0.131 0.000 0.342 80 W C 1.107 177.631 176.519 0.008 0.000 1.294 80 W CA -0.413 56.914 57.345 -0.030 0.000 1.246 80 W CB -0.072 29.356 29.460 -0.054 0.000 1.156 80 W HN 0.219 nan 8.180 nan 0.000 0.572 81 L N 1.601 123.005 121.223 0.302 0.000 2.945 81 L HA 0.328 4.751 4.340 0.139 0.000 0.171 81 L C 0.166 177.144 176.870 0.179 0.000 1.669 81 L CA -1.061 53.896 54.840 0.194 0.000 1.963 81 L CB -0.856 41.306 42.059 0.172 0.000 2.719 81 L HN -0.039 nan 8.230 nan 0.000 0.570 82 V N 0.999 120.995 119.914 0.137 0.000 2.415 82 V HA 0.023 4.226 4.120 0.139 0.000 0.267 82 V C 0.299 176.474 176.094 0.135 0.000 1.042 82 V CA -0.115 62.247 62.300 0.103 0.000 1.000 82 V CB 0.214 32.070 31.823 0.054 0.000 1.015 82 V HN 0.543 nan 8.190 nan 0.000 0.478 83 E N 4.959 125.227 120.200 0.113 0.000 2.354 83 E HA 0.210 4.643 4.350 0.139 0.000 0.269 83 E C -0.646 176.028 176.600 0.124 0.000 1.036 83 E CA -0.598 55.870 56.400 0.114 0.000 0.876 83 E CB 0.706 30.424 29.700 0.030 0.000 1.009 83 E HN 0.590 nan 8.360 nan 0.000 0.416 84 Q N 2.843 122.763 119.800 0.200 0.000 2.365 84 Q HA 0.454 4.877 4.340 0.139 0.000 0.269 84 Q C -0.730 175.405 176.000 0.224 0.000 1.061 84 Q CA -0.541 55.382 55.803 0.200 0.000 0.816 84 Q CB 2.079 30.977 28.738 0.266 0.000 1.325 84 Q HN 0.548 nan 8.270 nan 0.000 0.446 85 R N 0.266 120.855 120.500 0.149 0.000 2.803 85 R HA 0.772 5.195 4.340 0.139 0.000 0.276 85 R C -0.927 175.452 176.300 0.132 0.000 0.978 85 R CA -0.937 55.238 56.100 0.124 0.000 0.939 85 R CB 2.035 32.359 30.300 0.040 0.000 1.179 85 R HN 0.256 nan 8.270 nan 0.000 0.472 86 V N 1.916 121.911 119.914 0.134 0.000 2.462 86 V HA 0.179 4.382 4.120 0.139 0.000 0.288 86 V C -0.347 175.780 176.094 0.055 0.000 1.020 86 V CA -0.613 61.753 62.300 0.111 0.000 0.857 86 V CB 1.750 33.692 31.823 0.198 0.000 1.013 86 V HN 0.795 nan 8.190 nan 0.000 0.431 87 S N 3.278 119.000 115.700 0.037 0.000 2.585 87 S HA 0.361 4.914 4.470 0.139 0.000 0.273 87 S C 0.009 174.631 174.600 0.038 0.000 1.339 87 S CA -0.008 58.208 58.200 0.026 0.000 1.028 87 S CB 0.386 63.597 63.200 0.019 0.000 0.906 87 S HN 0.967 nan 8.310 nan 0.000 0.528 88 D N 0.572 120.997 120.400 0.040 0.000 4.520 88 D HA -0.124 4.599 4.640 0.139 0.000 0.245 88 D C 0.532 176.889 176.300 0.095 0.000 1.068 88 D CA 0.146 54.181 54.000 0.058 0.000 1.211 88 D CB -0.865 39.965 40.800 0.050 0.000 0.818 88 D HN 0.208 nan 8.370 nan 0.000 0.392 89 V N 3.490 123.481 119.914 0.127 0.000 2.270 89 V HA -0.217 3.986 4.120 0.139 0.000 0.245 89 V C 2.771 179.064 176.094 0.332 0.000 1.043 89 V CA 2.528 64.974 62.300 0.244 0.000 1.014 89 V CB -0.844 31.125 31.823 0.244 0.000 0.645 89 V HN 0.720 nan 8.190 nan 0.000 0.447 90 A N 0.332 123.288 122.820 0.226 0.000 1.948 90 A HA -0.341 4.062 4.320 0.139 0.000 0.220 90 A C 2.200 179.915 177.584 0.219 0.000 1.177 90 A CA 2.358 54.527 52.037 0.220 0.000 0.636 90 A CB -0.990 18.077 19.000 0.111 0.000 0.815 90 A HN 0.639 nan 8.150 nan 0.000 0.449 91 N N -0.779 118.008 118.700 0.145 0.000 2.166 91 N HA -0.187 4.636 4.740 0.139 0.000 0.186 91 N C 1.513 177.069 175.510 0.077 0.000 1.019 91 N CA 1.452 54.561 53.050 0.098 0.000 0.856 91 N CB -0.117 38.409 38.487 0.065 0.000 0.993 91 N HN 0.482 nan 8.380 nan 0.000 0.426 92 Q N -0.368 119.464 119.800 0.053 0.000 2.224 92 Q HA -0.056 4.368 4.340 0.139 0.000 0.203 92 Q C 1.093 176.973 176.000 -0.200 0.000 0.970 92 Q CA 0.946 56.687 55.803 -0.103 0.000 0.865 92 Q CB -0.410 28.207 28.738 -0.201 0.000 0.922 92 Q HN 0.489 nan 8.270 nan 0.000 0.445 93 F N 0.547 120.552 119.950 0.092 0.000 2.727 93 F HA 0.343 4.950 4.527 0.135 0.000 0.302 93 F C 0.983 176.818 175.800 0.059 0.000 1.097 93 F CA -0.472 57.576 58.000 0.080 0.000 1.330 93 F CB -0.033 39.012 39.000 0.075 0.000 1.084 93 F HN -0.184 nan 8.300 nan 0.000 0.578 94 A N 0.464 123.393 122.820 0.182 0.000 2.567 94 A HA 0.391 4.794 4.320 0.139 0.000 0.240 94 A C 1.487 179.131 177.584 0.099 0.000 1.053 94 A CA 1.072 53.183 52.037 0.123 0.000 0.755 94 A CB -0.639 18.412 19.000 0.085 0.000 0.978 94 A HN 0.867 nan 8.150 nan 0.000 0.507 95 G N 1.107 109.959 108.800 0.087 0.000 2.339 95 G HA2 -0.136 3.907 3.960 0.139 0.000 0.209 95 G HA3 -0.136 3.907 3.960 0.139 0.000 0.209 95 G C -0.025 174.920 174.900 0.074 0.000 1.015 95 G CA 0.122 45.264 45.100 0.071 0.000 0.635 95 G HN 0.867 nan 8.290 nan 0.000 0.499 96 I N 2.164 122.793 120.570 0.099 0.000 2.498 96 I HA 0.553 4.807 4.170 0.139 0.000 0.290 96 I C -1.234 174.937 176.117 0.090 0.000 1.032 96 I CA -0.957 60.398 61.300 0.092 0.000 1.073 96 I CB 1.668 39.732 38.000 0.108 0.000 1.251 96 I HN 0.032 nan 8.210 nan 0.000 0.426 97 D N 3.192 123.627 120.400 0.058 0.000 2.350 97 D HA 0.592 5.315 4.640 0.139 0.000 0.238 97 D C 1.005 177.320 176.300 0.024 0.000 0.989 97 D CA 0.105 54.127 54.000 0.037 0.000 0.921 97 D CB 2.157 42.974 40.800 0.027 0.000 1.297 97 D HN 0.785 nan 8.370 nan 0.000 0.490 98 G N 0.606 109.410 108.800 0.008 0.000 2.212 98 G HA2 -0.278 3.765 3.960 0.139 0.000 0.266 98 G HA3 -0.278 3.765 3.960 0.139 0.000 0.266 98 G C 0.269 175.170 174.900 0.001 0.000 0.978 98 G CA 1.342 46.443 45.100 0.003 0.000 0.632 98 G HN 0.774 nan 8.290 nan 0.000 0.537 99 K N -2.117 118.287 120.400 0.007 0.000 2.680 99 K HA 0.833 5.237 4.320 0.139 0.000 0.295 99 K C -0.736 175.874 176.600 0.016 0.000 1.052 99 K CA -0.497 55.788 56.287 -0.003 0.000 0.863 99 K CB 0.856 33.364 32.500 0.013 0.000 1.549 99 K HN 1.726 nan 8.250 nan 0.000 0.391 100 A N 0.571 123.378 122.820 -0.022 0.000 2.544 100 A HA 0.668 5.071 4.320 0.139 0.000 0.291 100 A C -1.733 175.805 177.584 -0.077 0.000 1.055 100 A CA -0.805 51.256 52.037 0.039 0.000 0.651 100 A CB 1.526 20.625 19.000 0.165 0.000 1.296 100 A HN 0.932 nan 8.150 nan 0.000 0.431 101 M N -0.052 119.530 119.600 -0.030 0.000 2.433 101 M HA 0.800 5.364 4.480 0.139 0.000 0.290 101 M C -2.005 174.239 176.300 -0.093 0.000 1.173 101 M CA -0.788 54.391 55.300 -0.203 0.000 0.905 101 M CB 2.079 34.507 32.600 -0.286 0.000 1.692 101 M HN 0.437 nan 8.290 nan 0.000 0.462 102 V N 2.160 122.019 119.914 -0.093 0.000 2.407 102 V HA 0.513 4.716 4.120 0.139 0.000 0.291 102 V C -0.388 175.736 176.094 0.050 0.000 1.018 102 V CA -0.251 62.099 62.300 0.083 0.000 0.842 102 V CB 1.860 33.834 31.823 0.252 0.000 0.996 102 V HN 1.019 nan 8.190 nan 0.000 0.426 103 T N 4.530 119.078 114.554 -0.009 0.000 2.824 103 T HA 0.631 5.064 4.350 0.139 0.000 0.280 103 T C -0.382 174.286 174.700 -0.053 0.000 0.995 103 T CA -0.392 61.639 62.100 -0.115 0.000 1.009 103 T CB 1.755 70.484 68.868 -0.232 0.000 0.955 103 T HN 0.330 nan 8.240 nan 0.000 0.452 104 V N 4.138 123.983 119.914 -0.116 0.000 2.407 104 V HA 0.469 4.673 4.120 0.139 0.000 0.291 104 V C -0.914 175.109 176.094 -0.119 0.000 1.018 104 V CA -0.899 61.383 62.300 -0.029 0.000 0.842 104 V CB 0.811 32.627 31.823 -0.012 0.000 0.996 104 V HN 0.778 nan 8.190 nan 0.000 0.426 105 F N 2.525 122.445 119.950 -0.050 0.000 2.408 105 F HA 0.420 5.035 4.527 0.146 0.000 0.344 105 F C 0.555 176.233 175.800 -0.203 0.000 1.112 105 F CA -0.483 57.402 58.000 -0.192 0.000 1.096 105 F CB 1.158 39.883 39.000 -0.459 0.000 1.129 105 F HN 0.416 nan 8.300 nan 0.000 0.486 106 D N 2.767 123.226 120.400 0.099 0.000 2.396 106 D HA 0.091 4.815 4.640 0.139 0.000 0.225 106 D C 0.275 176.595 176.300 0.034 0.000 1.121 106 D CA -0.093 53.992 54.000 0.142 0.000 0.853 106 D CB 0.220 41.154 40.800 0.223 0.000 1.043 106 D HN 0.463 nan 8.370 nan 0.000 0.500 107 H N 2.865 121.990 119.070 0.091 0.000 2.519 107 H HA 0.244 4.885 4.556 0.142 0.000 0.289 107 H C 1.681 176.996 175.328 -0.021 0.000 1.040 107 H CA 0.426 56.496 56.048 0.037 0.000 1.165 107 H CB 0.593 30.365 29.762 0.017 0.000 1.462 107 H HN 0.730 nan 8.280 nan 0.000 0.555 108 G N 1.895 110.717 108.800 0.036 0.000 4.039 108 G HA2 -0.420 3.623 3.960 0.139 0.000 0.220 108 G HA3 -0.420 3.623 3.960 0.139 0.000 0.220 108 G C 1.281 176.142 174.900 -0.065 0.000 1.391 108 G CA 0.730 45.823 45.100 -0.011 0.000 0.920 108 G HN 0.532 nan 8.290 nan 0.000 0.599 109 D N 1.080 121.457 120.400 -0.037 0.000 2.327 109 D HA 0.215 4.938 4.640 0.139 0.000 0.205 109 D C 0.964 177.214 176.300 -0.083 0.000 0.989 109 D CA 1.051 55.017 54.000 -0.057 0.000 0.873 109 D CB 0.210 40.990 40.800 -0.034 0.000 0.955 109 D HN 0.614 nan 8.370 nan 0.000 0.515 110 K N -1.015 119.350 120.400 -0.060 0.000 2.512 110 K HA 0.381 4.785 4.320 0.139 0.000 0.263 110 K C -1.493 175.092 176.600 -0.026 0.000 0.966 110 K CA -0.762 55.510 56.287 -0.025 0.000 0.851 110 K CB 2.112 34.650 32.500 0.063 0.000 1.395 110 K HN -0.112 nan 8.250 nan 0.000 0.440 111 Y N 1.362 121.778 120.300 0.193 0.000 2.331 111 Y HA 0.168 4.807 4.550 0.147 0.000 0.338 111 Y C 0.091 176.058 175.900 0.110 0.000 0.976 111 Y CA -0.600 57.577 58.100 0.128 0.000 1.137 111 Y CB 1.889 40.434 38.460 0.142 0.000 1.172 111 Y HN 0.376 nan 8.280 nan 0.000 0.478 112 Q N 3.942 123.883 119.800 0.235 0.000 2.331 112 Q HA 0.431 4.855 4.340 0.139 0.000 0.257 112 Q C -1.537 174.609 176.000 0.243 0.000 0.957 112 Q CA -0.573 55.362 55.803 0.220 0.000 0.923 112 Q CB 0.953 29.834 28.738 0.238 0.000 1.212 112 Q HN 0.527 nan 8.270 nan 0.000 0.443 113 V N 4.767 124.760 119.914 0.131 0.000 2.394 113 V HA 0.414 4.617 4.120 0.139 0.000 0.282 113 V C -0.313 175.853 176.094 0.120 0.000 1.031 113 V CA -0.627 61.744 62.300 0.119 0.000 0.881 113 V CB 1.600 33.465 31.823 0.070 0.000 0.982 113 V HN 0.553 nan 8.190 nan 0.000 0.451 114 V N 6.251 126.254 119.914 0.148 0.000 2.531 114 V HA 0.502 4.705 4.120 0.139 0.000 0.301 114 V C -0.292 175.843 176.094 0.068 0.000 1.034 114 V CA -0.466 61.906 62.300 0.120 0.000 0.865 114 V CB 1.979 33.923 31.823 0.202 0.000 0.995 114 V HN 0.693 nan 8.190 nan 0.000 0.424 115 I N 5.785 126.361 120.570 0.010 0.000 2.307 115 I HA 0.409 4.663 4.170 0.139 0.000 0.289 115 I C 0.759 176.855 176.117 -0.035 0.000 1.021 115 I CA 0.066 61.327 61.300 -0.064 0.000 1.224 115 I CB 0.658 38.481 38.000 -0.295 0.000 1.376 115 I HN 0.786 nan 8.210 nan 0.000 0.470 116 N N 4.850 123.557 118.700 0.013 0.000 2.065 116 N HA -0.303 4.521 4.740 0.139 0.000 0.169 116 N C 0.747 176.285 175.510 0.047 0.000 0.608 116 N CA 2.067 55.143 53.050 0.043 0.000 1.363 116 N CB -0.424 38.103 38.487 0.067 0.000 1.390 116 N HN 0.662 nan 8.380 nan 0.000 0.417 117 E N 1.257 121.485 120.200 0.047 0.000 2.489 117 E HA 0.123 4.556 4.350 0.139 0.000 0.204 117 E C 0.251 176.879 176.600 0.046 0.000 1.006 117 E CA -0.068 56.365 56.400 0.054 0.000 0.936 117 E CB 0.678 30.407 29.700 0.049 0.000 1.002 117 E HN 0.247 nan 8.360 nan 0.000 0.488 118 K N 2.095 122.512 120.400 0.027 0.000 2.248 118 K HA 0.159 4.562 4.320 0.139 0.000 0.281 118 K C -0.730 175.883 176.600 0.021 0.000 1.054 118 K CA -0.095 56.202 56.287 0.015 0.000 0.903 118 K CB 0.990 33.487 32.500 -0.005 0.000 1.077 118 K HN -0.216 nan 8.250 nan 0.000 0.474 119 T N 3.644 118.213 114.554 0.025 0.000 2.779 119 T HA 0.041 4.475 4.350 0.139 0.000 0.296 119 T C 1.270 175.970 174.700 -0.001 0.000 0.938 119 T CA -0.479 61.638 62.100 0.028 0.000 1.119 119 T CB 0.792 69.671 68.868 0.019 0.000 0.891 119 T HN 0.547 nan 8.240 nan 0.000 0.526 120 V N 1.998 121.906 119.914 -0.010 0.000 3.471 120 V HA 0.549 4.752 4.120 0.139 0.000 0.258 120 V C 0.360 176.391 176.094 -0.104 0.000 1.192 120 V CA 0.114 62.396 62.300 -0.030 0.000 1.116 120 V CB -0.368 31.464 31.823 0.016 0.000 0.792 120 V HN 0.666 nan 8.190 nan 0.000 0.459 121 I N -0.212 120.268 120.570 -0.149 0.000 2.800 121 I HA 0.441 4.694 4.170 0.139 0.000 0.294 121 I C -1.693 174.359 176.117 -0.109 0.000 1.538 121 I CA -0.322 60.849 61.300 -0.216 0.000 1.010 121 I CB 2.290 39.950 38.000 -0.566 0.000 1.381 121 I HN -0.061 nan 8.210 nan 0.000 0.462 122 Q N 5.738 125.504 119.800 -0.056 0.000 2.563 122 Q HA 0.220 4.643 4.340 0.139 0.000 0.232 122 Q C -1.513 174.507 176.000 0.033 0.000 1.106 122 Q CA -0.372 55.442 55.803 0.019 0.000 0.913 122 Q CB 0.740 29.480 28.738 0.002 0.000 1.175 122 Q HN 0.601 nan 8.270 nan 0.000 0.540 123 Y N 1.930 122.190 120.300 -0.068 0.000 2.584 123 Y HA 0.040 4.677 4.550 0.144 0.000 0.351 123 Y C 0.015 175.928 175.900 0.022 0.000 1.030 123 Y CA 0.133 58.210 58.100 -0.038 0.000 1.332 123 Y CB 0.618 39.066 38.460 -0.020 0.000 1.148 123 Y HN 0.201 nan 8.280 nan 0.000 0.528 124 T N 7.583 121.958 114.554 -0.300 0.000 2.799 124 T HA 0.084 4.517 4.350 0.139 0.000 0.296 124 T C -0.016 174.459 174.700 -0.375 0.000 0.947 124 T CA -0.414 61.538 62.100 -0.247 0.000 1.141 124 T CB -0.018 68.725 68.868 -0.208 0.000 0.891 124 T HN 0.530 nan 8.240 nan 0.000 0.533 125 K N 3.216 123.533 120.400 -0.138 0.000 2.485 125 K HA 0.003 4.406 4.320 0.139 0.000 0.277 125 K C 1.254 177.839 176.600 -0.026 0.000 0.990 125 K CA 0.180 56.468 56.287 0.000 0.000 0.994 125 K CB 0.544 33.020 32.500 -0.041 0.000 0.906 125 K HN 0.666 nan 8.250 nan 0.000 0.488 126 Q N 1.205 121.061 119.800 0.093 0.000 2.392 126 Q HA 0.194 4.617 4.340 0.139 0.000 0.219 126 Q C 0.068 176.131 176.000 0.105 0.000 0.895 126 Q CA 0.483 56.331 55.803 0.075 0.000 0.929 126 Q CB 0.573 29.386 28.738 0.125 0.000 1.077 126 Q HN 0.510 nan 8.270 nan 0.000 0.532 127 I N 0.886 121.549 120.570 0.156 0.000 2.569 127 I HA 0.207 4.461 4.170 0.139 0.000 0.290 127 I C -0.408 175.788 176.117 0.132 0.000 1.088 127 I CA -0.736 60.646 61.300 0.136 0.000 1.047 127 I CB 2.279 40.377 38.000 0.163 0.000 1.237 127 I HN -0.057 nan 8.210 nan 0.000 0.421 128 S N 3.503 119.254 115.700 0.084 0.000 2.747 128 S HA 1.027 5.581 4.470 0.139 0.000 0.300 128 S C -0.054 174.594 174.600 0.081 0.000 1.121 128 S CA -0.337 57.900 58.200 0.061 0.000 0.995 128 S CB 2.185 65.398 63.200 0.022 0.000 1.113 128 S HN 1.311 nan 8.310 nan 0.000 0.547 129 G N -0.289 108.556 108.800 0.075 0.000 2.355 129 G HA2 0.226 4.270 3.960 0.139 0.000 0.619 129 G HA3 0.226 4.270 3.960 0.139 0.000 0.619 129 G C -0.976 173.987 174.900 0.105 0.000 1.337 129 G CA -0.649 44.500 45.100 0.082 0.000 0.993 129 G HN 1.566 nan 8.290 nan 0.000 0.599 130 L N -1.209 120.069 121.223 0.091 0.000 2.417 130 L HA 0.802 5.225 4.340 0.139 0.000 0.268 130 L C 0.217 177.152 176.870 0.108 0.000 1.158 130 L CA -0.533 54.365 54.840 0.097 0.000 0.819 130 L CB 0.931 43.033 42.059 0.072 0.000 1.112 130 L HN 0.493 nan 8.230 nan 0.000 0.458 131 T N 1.820 116.443 114.554 0.114 0.000 2.749 131 T HA 0.226 4.659 4.350 0.139 0.000 0.295 131 T C 1.127 175.866 174.700 0.064 0.000 0.936 131 T CA 0.083 62.242 62.100 0.098 0.000 1.060 131 T CB 1.166 70.084 68.868 0.083 0.000 0.904 131 T HN 0.906 nan 8.240 nan 0.000 0.500 132 S N 1.403 117.142 115.700 0.066 0.000 2.526 132 S HA 0.267 4.820 4.470 0.139 0.000 0.220 132 S C 0.749 175.353 174.600 0.006 0.000 1.017 132 S CA -0.404 57.816 58.200 0.033 0.000 0.930 132 S CB 0.263 63.483 63.200 0.034 0.000 0.856 132 S HN 0.682 nan 8.310 nan 0.000 0.497 133 S N 0.486 116.216 115.700 0.050 0.000 2.579 133 S HA 0.815 5.368 4.470 0.139 0.000 0.272 133 S C -1.266 173.436 174.600 0.171 0.000 1.141 133 S CA -0.984 57.238 58.200 0.036 0.000 0.843 133 S CB 1.401 64.591 63.200 -0.018 0.000 1.122 133 S HN 0.288 nan 8.310 nan 0.000 0.468 134 L N 1.494 122.795 121.223 0.131 0.000 2.350 134 L HA 0.891 5.314 4.340 0.139 0.000 0.260 134 L C -0.473 176.597 176.870 0.333 0.000 1.015 134 L CA -0.755 54.245 54.840 0.267 0.000 0.821 134 L CB 2.458 44.593 42.059 0.126 0.000 1.370 134 L HN 1.051 nan 8.230 nan 0.000 0.416 135 S N 0.203 116.182 115.700 0.466 0.000 2.556 135 S HA 0.651 5.204 4.470 0.139 0.000 0.271 135 S C -1.739 173.105 174.600 0.407 0.000 1.135 135 S CA -0.671 57.768 58.200 0.397 0.000 0.858 135 S CB 2.181 65.626 63.200 0.408 0.000 1.114 135 S HN 0.544 nan 8.310 nan 0.000 0.468 136 Y N 2.440 122.861 120.300 0.202 0.000 2.349 136 Y HA 0.593 5.196 4.550 0.088 0.000 0.324 136 Y C -1.695 174.285 175.900 0.134 0.000 1.005 136 Y CA -1.385 56.803 58.100 0.147 0.000 1.240 136 Y CB 0.950 39.519 38.460 0.181 0.000 1.117 136 Y HN 0.805 nan 8.280 nan 0.000 0.463 137 N N 4.727 123.402 118.700 -0.043 0.000 2.372 137 N HA 0.857 5.681 4.740 0.139 0.000 0.291 137 N C -1.159 174.206 175.510 -0.241 0.000 1.024 137 N CA -0.135 52.821 53.050 -0.156 0.000 0.873 137 N CB 1.992 40.512 38.487 0.055 0.000 1.206 137 N HN 0.846 nan 8.380 nan 0.000 0.486 138 A N 0.286 122.927 122.820 -0.297 0.000 2.489 138 A HA 0.517 4.920 4.320 0.139 0.000 0.293 138 A C -0.674 176.813 177.584 -0.161 0.000 1.004 138 A CA -0.842 51.075 52.037 -0.200 0.000 0.626 138 A CB 0.298 19.177 19.000 -0.203 0.000 1.345 138 A HN 0.538 nan 8.150 nan 0.000 0.447 139 T N -1.079 113.422 114.554 -0.089 0.000 2.929 139 T HA 0.537 4.971 4.350 0.139 0.000 0.284 139 T C 0.871 175.547 174.700 -0.041 0.000 1.014 139 T CA 0.360 62.425 62.100 -0.058 0.000 1.051 139 T CB 1.483 70.329 68.868 -0.037 0.000 1.028 139 T HN 1.010 nan 8.240 nan 0.000 0.485 140 E N 1.306 121.493 120.200 -0.022 0.000 2.409 140 E HA -0.167 4.266 4.350 0.139 0.000 0.198 140 E C 0.985 177.587 176.600 0.004 0.000 1.024 140 E CA 1.090 57.492 56.400 0.005 0.000 0.861 140 E CB -0.192 29.515 29.700 0.012 0.000 0.788 140 E HN 0.916 nan 8.360 nan 0.000 0.521 141 E N 0.370 120.565 120.200 -0.008 0.000 2.216 141 E HA -0.011 4.423 4.350 0.139 0.000 0.192 141 E C 1.106 177.695 176.600 -0.018 0.000 0.973 141 E CA 1.391 57.785 56.400 -0.010 0.000 0.851 141 E CB 0.315 30.008 29.700 -0.012 0.000 0.804 141 E HN 0.439 nan 8.360 nan 0.000 0.477 142 T N -1.882 112.657 114.554 -0.025 0.000 3.132 142 T HA 0.183 4.617 4.350 0.139 0.000 0.274 142 T C 0.500 175.169 174.700 -0.053 0.000 1.011 142 T CA -0.463 61.615 62.100 -0.037 0.000 0.899 142 T CB 0.660 69.506 68.868 -0.037 0.000 1.089 142 T HN -0.129 nan 8.240 nan 0.000 0.543 143 S N 1.386 117.064 115.700 -0.037 0.000 2.580 143 S HA 0.404 4.957 4.470 0.139 0.000 0.274 143 S C 1.367 175.905 174.600 -0.104 0.000 1.329 143 S CA -0.830 57.344 58.200 -0.043 0.000 1.036 143 S CB 0.115 63.359 63.200 0.073 0.000 0.919 143 S HN 0.526 nan 8.310 nan 0.000 0.515 144 I N 0.775 121.178 120.570 -0.278 0.000 3.578 144 I HA 0.346 4.599 4.170 0.139 0.000 0.295 144 I C -0.516 175.464 176.117 -0.228 0.000 1.280 144 I CA 0.031 61.102 61.300 -0.382 0.000 1.347 144 I CB -0.069 37.517 38.000 -0.689 0.000 1.051 144 I HN 0.240 nan 8.210 nan 0.000 0.460 145 F N 1.498 121.365 119.950 -0.137 0.000 2.572 145 F HA 0.533 5.137 4.527 0.129 0.000 0.342 145 F C 1.062 176.853 175.800 -0.015 0.000 1.064 145 F CA -2.172 55.745 58.000 -0.138 0.000 1.008 145 F CB 0.965 39.812 39.000 -0.255 0.000 1.303 145 F HN -0.071 nan 8.300 nan 0.000 0.492 146 S N -1.022 114.779 115.700 0.169 0.000 2.589 146 S HA 0.069 4.622 4.470 0.139 0.000 0.265 146 S C 0.941 175.674 174.600 0.222 0.000 1.342 146 S CA -0.143 58.131 58.200 0.124 0.000 1.005 146 S CB 0.441 63.670 63.200 0.047 0.000 0.909 146 S HN 0.600 nan 8.310 nan 0.000 0.555 147 T N 0.357 115.018 114.554 0.177 0.000 2.803 147 T HA -0.018 4.415 4.350 0.139 0.000 0.269 147 T C 0.554 175.428 174.700 0.291 0.000 1.052 147 T CA 1.100 63.324 62.100 0.206 0.000 1.136 147 T CB -0.252 68.684 68.868 0.114 0.000 0.864 147 T HN 0.493 nan 8.240 nan 0.000 0.467 148 V N 1.608 121.650 119.914 0.213 0.000 2.540 148 V HA 0.481 4.684 4.120 0.139 0.000 0.302 148 V C -0.423 175.732 176.094 0.102 0.000 1.035 148 V CA -0.872 61.548 62.300 0.201 0.000 0.873 148 V CB 2.157 34.053 31.823 0.122 0.000 0.992 148 V HN -0.035 nan 8.190 nan 0.000 0.428 149 V N 3.844 123.796 119.914 0.065 0.000 2.513 149 V HA 0.417 4.621 4.120 0.139 0.000 0.299 149 V C 0.012 176.146 176.094 0.068 0.000 1.035 149 V CA -0.589 61.658 62.300 -0.087 0.000 0.889 149 V CB 1.872 33.440 31.823 -0.425 0.000 0.988 149 V HN 0.952 nan 8.190 nan 0.000 0.440 150 E N 3.299 123.552 120.200 0.088 0.000 2.146 150 E HA 0.631 5.065 4.350 0.139 0.000 0.282 150 E C -0.450 176.258 176.600 0.180 0.000 0.989 150 E CA -0.530 55.949 56.400 0.131 0.000 0.799 150 E CB 1.293 31.046 29.700 0.088 0.000 1.088 150 E HN 0.832 nan 8.360 nan 0.000 0.397 151 A N 4.204 127.090 122.820 0.109 0.000 2.276 151 A HA 0.503 4.907 4.320 0.139 0.000 0.316 151 A C -0.848 176.768 177.584 0.053 0.000 1.229 151 A CA -0.620 51.374 52.037 -0.072 0.000 0.851 151 A CB 1.171 20.014 19.000 -0.262 0.000 1.165 151 A HN 0.439 nan 8.150 nan 0.000 0.513 152 V N 2.621 122.542 119.914 0.012 0.000 2.495 152 V HA 0.654 4.858 4.120 0.139 0.000 0.298 152 V C 0.348 176.348 176.094 -0.156 0.000 1.031 152 V CA -0.190 62.086 62.300 -0.040 0.000 0.871 152 V CB 1.907 33.761 31.823 0.051 0.000 0.988 152 V HN 1.065 nan 8.190 nan 0.000 0.432 153 T N 1.398 115.834 114.554 -0.196 0.000 2.856 153 T HA 0.724 5.158 4.350 0.139 0.000 0.283 153 T C -1.174 173.344 174.700 -0.302 0.000 1.008 153 T CA -0.575 61.437 62.100 -0.146 0.000 0.997 153 T CB 1.240 70.111 68.868 0.005 0.000 0.992 153 T HN 0.354 nan 8.240 nan 0.000 0.454 154 Y N 1.910 122.211 120.300 0.001 0.000 2.345 154 Y HA 0.541 5.179 4.550 0.146 0.000 0.331 154 Y C 0.996 176.910 175.900 0.023 0.000 0.959 154 Y CA -0.720 57.388 58.100 0.013 0.000 1.204 154 Y CB 1.728 40.192 38.460 0.007 0.000 1.135 154 Y HN 1.023 nan 8.280 nan 0.000 0.477 155 T N -1.731 112.902 114.554 0.133 0.000 2.926 155 T HA 0.641 5.075 4.350 0.139 0.000 0.289 155 T C 0.830 175.585 174.700 0.092 0.000 1.054 155 T CA -0.548 61.613 62.100 0.102 0.000 1.015 155 T CB 1.677 70.588 68.868 0.071 0.000 1.167 155 T HN 1.060 nan 8.240 nan 0.000 0.526 156 G N 0.190 109.038 108.800 0.079 0.000 2.153 156 G HA2 -0.238 3.805 3.960 0.139 0.000 0.252 156 G HA3 -0.238 3.805 3.960 0.139 0.000 0.252 156 G C 0.728 175.671 174.900 0.072 0.000 0.994 156 G CA 0.490 45.630 45.100 0.067 0.000 0.698 156 G HN 0.826 nan 8.290 nan 0.000 0.521 157 L N -0.448 120.828 121.223 0.088 0.000 2.027 157 L HA 0.178 4.601 4.340 0.139 0.000 0.206 157 L C 2.501 179.415 176.870 0.073 0.000 1.074 157 L CA 1.293 56.186 54.840 0.087 0.000 0.745 157 L CB -1.254 40.868 42.059 0.107 0.000 0.898 157 L HN 0.546 nan 8.230 nan 0.000 0.433 158 A N 0.000 122.864 122.820 0.073 0.000 2.254 158 A HA 0.000 4.403 4.320 0.139 0.000 0.244 158 A CA 0.000 52.074 52.037 0.061 0.000 0.836 158 A CB 0.000 19.038 19.000 0.063 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486