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 3m3q_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL 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 0.000 176.321 176.300 0.036 0.000 1.140 0 M CA 0.000 55.317 55.300 0.029 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 Q N 1.353 121.179 119.800 0.042 0.000 2.311 1 Q HA 0.599 4.915 4.340 -0.040 0.000 0.272 1 Q C -0.002 176.027 176.000 0.048 0.000 1.012 1 Q CA 0.840 56.677 55.803 0.056 0.000 0.891 1 Q CB 0.937 29.714 28.738 0.064 0.000 1.201 1 Q HN 0.737 nan 8.270 nan 0.000 0.391 2 G N -0.047 108.783 108.800 0.050 0.000 2.684 2 G HA2 0.641 4.577 3.960 -0.040 0.000 0.290 2 G HA3 0.641 4.577 3.960 -0.040 0.000 0.290 2 G C -1.612 173.277 174.900 -0.018 0.000 1.425 2 G CA -0.643 44.467 45.100 0.017 0.000 0.822 2 G HN 0.406 nan 8.290 nan 0.000 0.482 3 V N 1.483 121.352 119.914 -0.076 0.000 2.487 3 V HA 0.525 4.621 4.120 -0.040 0.000 0.298 3 V C -0.743 175.241 176.094 -0.183 0.000 1.028 3 V CA -1.002 61.179 62.300 -0.199 0.000 0.860 3 V CB 1.643 33.349 31.823 -0.196 0.000 0.991 3 V HN 0.684 nan 8.190 nan 0.000 0.427 4 N N 4.520 123.097 118.700 -0.205 0.000 2.238 4 N HA 0.661 5.377 4.740 -0.040 0.000 0.302 4 N C -1.297 174.032 175.510 -0.303 0.000 1.072 4 N CA -0.466 52.441 53.050 -0.239 0.000 0.792 4 N CB 3.039 41.452 38.487 -0.122 0.000 1.425 4 N HN 0.481 nan 8.380 nan 0.000 0.478 5 I N 2.170 122.459 120.570 -0.467 0.000 2.433 5 I HA 0.394 4.540 4.170 -0.040 0.000 0.292 5 I C -1.229 174.579 176.117 -0.515 0.000 1.001 5 I CA -0.709 60.392 61.300 -0.332 0.000 1.119 5 I CB 1.050 38.923 38.000 -0.212 0.000 1.289 5 I HN 0.349 nan 8.210 nan 0.000 0.438 6 Y N 3.251 123.522 120.300 -0.048 0.000 2.442 6 Y HA 0.398 4.925 4.550 -0.039 0.000 0.344 6 Y C -0.497 175.412 175.900 0.014 0.000 0.976 6 Y CA -1.104 56.988 58.100 -0.013 0.000 1.040 6 Y CB 1.479 39.936 38.460 -0.006 0.000 1.228 6 Y HN 0.440 nan 8.280 nan 0.000 0.451 7 N N 3.189 121.988 118.700 0.164 0.000 2.501 7 N HA 0.432 5.148 4.740 -0.040 0.000 0.245 7 N C -1.438 174.175 175.510 0.171 0.000 0.974 7 N CA -0.422 52.708 53.050 0.134 0.000 0.941 7 N CB 0.890 39.424 38.487 0.078 0.000 1.122 7 N HN 0.355 nan 8.380 nan 0.000 0.507 8 I N 1.472 122.168 120.570 0.211 0.000 2.304 8 I HA 0.263 4.409 4.170 -0.040 0.000 0.291 8 I C 0.378 176.683 176.117 0.314 0.000 1.018 8 I CA -0.448 61.007 61.300 0.259 0.000 1.260 8 I CB 0.419 38.618 38.000 0.332 0.000 1.390 8 I HN 0.339 nan 8.210 nan 0.000 0.475 9 S N 4.419 120.253 115.700 0.223 0.000 2.580 9 S HA 0.491 4.937 4.470 -0.040 0.000 0.274 9 S C 0.710 175.391 174.600 0.135 0.000 1.329 9 S CA -0.657 57.660 58.200 0.194 0.000 1.036 9 S CB 1.236 64.499 63.200 0.105 0.000 0.919 9 S HN 0.776 nan 8.310 nan 0.000 0.515 10 A N 1.765 124.590 122.820 0.008 0.000 2.584 10 A HA 0.435 4.730 4.320 -0.040 0.000 0.239 10 A C 1.526 178.947 177.584 -0.271 0.000 1.043 10 A CA 0.425 52.148 52.037 -0.523 0.000 0.756 10 A CB -1.102 17.638 19.000 -0.433 0.000 0.963 10 A HN 1.881 nan 8.150 nan 0.000 0.511 11 G N 1.522 110.145 108.800 -0.296 0.000 2.159 11 G HA2 -0.117 3.819 3.960 -0.040 0.000 0.256 11 G HA3 -0.117 3.819 3.960 -0.040 0.000 0.256 11 G C 0.497 175.384 174.900 -0.022 0.000 0.977 11 G CA 1.210 46.243 45.100 -0.112 0.000 0.652 11 G HN 2.340 nan 8.290 nan 0.000 0.531 12 T N -2.065 112.497 114.554 0.012 0.000 2.883 12 T HA 0.872 5.198 4.350 -0.040 0.000 0.284 12 T C -0.024 174.742 174.700 0.111 0.000 1.041 12 T CA 0.479 62.615 62.100 0.059 0.000 1.007 12 T CB 2.305 71.213 68.868 0.066 0.000 1.220 12 T HN 1.626 nan 8.240 nan 0.000 0.552 13 S N -0.657 115.104 115.700 0.103 0.000 2.627 13 S HA 0.820 5.266 4.470 -0.040 0.000 0.283 13 S C -0.725 173.933 174.600 0.096 0.000 1.127 13 S CA -0.552 57.726 58.200 0.131 0.000 0.863 13 S CB 1.286 64.561 63.200 0.125 0.000 1.121 13 S HN 1.753 nan 8.310 nan 0.000 0.479 14 V N -1.357 118.606 119.914 0.082 0.000 2.876 14 V HA 0.672 4.768 4.120 -0.040 0.000 0.312 14 V C -1.442 174.648 176.094 -0.007 0.000 1.085 14 V CA -0.876 61.454 62.300 0.049 0.000 0.945 14 V CB 1.776 33.636 31.823 0.061 0.000 1.017 14 V HN 0.885 nan 8.190 nan 0.000 0.428 15 D N 3.318 123.731 120.400 0.021 0.000 2.225 15 D HA 0.498 5.114 4.640 -0.040 0.000 0.248 15 D C 0.006 176.311 176.300 0.008 0.000 1.096 15 D CA 0.023 54.028 54.000 0.009 0.000 0.863 15 D CB 2.056 42.874 40.800 0.030 0.000 1.156 15 D HN 0.569 nan 8.370 nan 0.000 0.450 16 L N 1.551 122.743 121.223 -0.052 0.000 2.426 16 L HA 0.163 4.479 4.340 -0.040 0.000 0.271 16 L C 1.578 178.527 176.870 0.131 0.000 1.169 16 L CA -0.374 54.451 54.840 -0.025 0.000 0.836 16 L CB 0.851 42.862 42.059 -0.080 0.000 1.112 16 L HN 0.462 nan 8.230 nan 0.000 0.465 17 A N 2.900 125.876 122.820 0.260 0.000 1.975 17 A HA 0.316 4.612 4.320 -0.040 0.000 0.215 17 A C 0.967 178.612 177.584 0.101 0.000 1.170 17 A CA 1.061 53.188 52.037 0.150 0.000 0.656 17 A CB -0.027 19.042 19.000 0.115 0.000 0.821 17 A HN 0.710 nan 8.150 nan 0.000 0.449 18 A N 0.981 123.872 122.820 0.118 0.000 2.332 18 A HA 0.633 4.929 4.320 -0.040 0.000 0.300 18 A C -2.870 174.750 177.584 0.061 0.000 1.153 18 A CA -1.773 50.308 52.037 0.074 0.000 0.764 18 A CB 0.759 19.797 19.000 0.064 0.000 1.174 18 A HN 0.170 nan 8.150 nan 0.000 0.467 19 P HA 0.163 nan 4.420 nan 0.000 0.269 19 P C -0.365 176.962 177.300 0.045 0.000 1.209 19 P CA 0.133 63.258 63.100 0.042 0.000 0.776 19 P CB 1.014 32.741 31.700 0.044 0.000 0.876 20 V N 3.031 122.971 119.914 0.044 0.000 2.383 20 V HA 0.339 4.435 4.120 -0.040 0.000 0.275 20 V C 0.948 177.089 176.094 0.079 0.000 1.036 20 V CA 0.345 62.678 62.300 0.056 0.000 0.889 20 V CB 0.910 32.759 31.823 0.044 0.000 0.985 20 V HN 0.764 nan 8.190 nan 0.000 0.459 21 T N 2.766 117.365 114.554 0.074 0.000 2.693 21 T HA 0.339 4.665 4.350 -0.040 0.000 0.278 21 T C 0.049 174.789 174.700 0.067 0.000 0.994 21 T CA -0.356 61.786 62.100 0.071 0.000 1.033 21 T CB 1.696 70.598 68.868 0.057 0.000 1.342 21 T HN 0.600 nan 8.240 nan 0.000 0.538 22 T N 1.643 116.227 114.554 0.051 0.000 2.800 22 T HA 0.381 4.707 4.350 -0.040 0.000 0.283 22 T C 1.324 176.070 174.700 0.077 0.000 0.999 22 T CA 1.405 63.537 62.100 0.052 0.000 1.176 22 T CB -0.342 68.551 68.868 0.041 0.000 0.973 22 T HN 1.251 nan 8.240 nan 0.000 0.519 23 G N 3.299 112.163 108.800 0.106 0.000 2.194 23 G HA2 -0.191 3.745 3.960 -0.040 0.000 0.236 23 G HA3 -0.191 3.745 3.960 -0.040 0.000 0.236 23 G C -0.079 174.895 174.900 0.124 0.000 0.987 23 G CA -0.186 44.994 45.100 0.134 0.000 0.635 23 G HN 0.656 nan 8.290 nan 0.000 0.520 24 D N 0.014 120.472 120.400 0.096 0.000 2.423 24 D HA 0.749 5.365 4.640 -0.040 0.000 0.255 24 D C 0.739 177.068 176.300 0.049 0.000 1.174 24 D CA 0.082 54.134 54.000 0.086 0.000 1.008 24 D CB 1.275 42.120 40.800 0.076 0.000 1.101 24 D HN 0.330 nan 8.370 nan 0.000 0.516 25 I N 0.078 120.667 120.570 0.032 0.000 2.769 25 I HA 0.355 4.501 4.170 -0.040 0.000 0.298 25 I C -1.017 175.082 176.117 -0.030 0.000 1.128 25 I CA -1.034 60.212 61.300 -0.090 0.000 1.031 25 I CB 2.645 40.513 38.000 -0.219 0.000 1.235 25 I HN -0.062 nan 8.210 nan 0.000 0.423 26 V N 4.131 123.958 119.914 -0.144 0.000 2.686 26 V HA 0.630 4.726 4.120 -0.040 0.000 0.306 26 V C -0.896 175.019 176.094 -0.299 0.000 1.065 26 V CA 0.124 62.293 62.300 -0.218 0.000 0.894 26 V CB 2.366 34.012 31.823 -0.295 0.000 1.004 26 V HN 0.829 nan 8.190 nan 0.000 0.424 27 T N 7.371 121.717 114.554 -0.348 0.000 2.841 27 T HA 0.608 4.934 4.350 -0.040 0.000 0.285 27 T C -0.964 173.378 174.700 -0.596 0.000 0.991 27 T CA -0.023 61.822 62.100 -0.426 0.000 0.966 27 T CB 0.926 69.525 68.868 -0.449 0.000 0.962 27 T HN 0.396 nan 8.240 nan 0.000 0.438 28 F N 2.737 122.442 119.950 -0.409 0.000 2.410 28 F HA 0.592 5.091 4.527 -0.047 0.000 0.349 28 F C -0.181 175.299 175.800 -0.534 0.000 1.117 28 F CA -1.055 56.742 58.000 -0.337 0.000 1.104 28 F CB 0.695 39.545 39.000 -0.251 0.000 1.122 28 F HN 0.457 nan 8.300 nan 0.000 0.483 29 F N 1.590 121.498 119.950 -0.070 0.000 2.444 29 F HA 0.435 4.943 4.527 -0.032 0.000 0.342 29 F C 0.279 175.924 175.800 -0.258 0.000 1.121 29 F CA -0.667 57.244 58.000 -0.148 0.000 0.997 29 F CB 1.881 40.827 39.000 -0.090 0.000 1.130 29 F HN 0.316 nan 8.300 nan 0.000 0.454 30 S N 0.975 116.541 115.700 -0.224 0.000 2.454 30 S HA 0.326 4.772 4.470 -0.040 0.000 0.306 30 S C 0.541 175.078 174.600 -0.105 0.000 1.100 30 S CA -0.552 57.456 58.200 -0.321 0.000 1.087 30 S CB 1.020 63.738 63.200 -0.803 0.000 1.019 30 S HN 0.681 nan 8.310 nan 0.000 0.480 31 S N 3.038 118.711 115.700 -0.045 0.000 2.671 31 S HA 0.597 5.043 4.470 -0.040 0.000 0.220 31 S C 0.330 174.933 174.600 0.004 0.000 0.951 31 S CA -0.040 58.155 58.200 -0.008 0.000 0.932 31 S CB -0.274 62.925 63.200 -0.002 0.000 0.777 31 S HN 1.043 nan 8.310 nan 0.000 0.508 32 A N 0.729 123.554 122.820 0.008 0.000 2.606 32 A HA 0.755 5.051 4.320 -0.040 0.000 0.293 32 A C -1.518 176.098 177.584 0.053 0.000 1.082 32 A CA -0.709 51.345 52.037 0.028 0.000 0.685 32 A CB 1.293 20.316 19.000 0.038 0.000 1.284 32 A HN 0.462 nan 8.150 nan 0.000 0.408 33 L N 2.223 123.450 121.223 0.007 0.000 2.568 33 L HA 0.405 4.721 4.340 -0.040 0.000 0.262 33 L C -1.516 175.286 176.870 -0.113 0.000 0.980 33 L CA -0.409 54.395 54.840 -0.060 0.000 0.882 33 L CB 1.535 43.541 42.059 -0.089 0.000 1.198 33 L HN 0.841 nan 8.230 nan 0.000 0.425 34 N N 4.993 123.602 118.700 -0.150 0.000 2.626 34 N HA 0.322 5.037 4.740 -0.040 0.000 0.242 34 N C 0.193 175.591 175.510 -0.186 0.000 1.005 34 N CA -0.404 52.566 53.050 -0.134 0.000 0.905 34 N CB 0.961 39.394 38.487 -0.090 0.000 1.128 34 N HN 0.649 nan 8.380 nan 0.000 0.512 35 L N 1.643 122.762 121.223 -0.174 0.000 2.627 35 L HA 0.248 4.564 4.340 -0.040 0.000 0.232 35 L C 0.581 177.393 176.870 -0.097 0.000 1.150 35 L CA 0.146 54.889 54.840 -0.162 0.000 0.917 35 L CB -0.068 41.907 42.059 -0.139 0.000 1.104 35 L HN 0.408 nan 8.230 nan 0.000 0.445 36 N N -0.115 118.534 118.700 -0.084 0.000 2.291 36 N HA 0.191 4.907 4.740 -0.040 0.000 0.244 36 N C 1.430 176.906 175.510 -0.058 0.000 1.216 36 N CA 0.263 53.278 53.050 -0.058 0.000 0.879 36 N CB 1.150 39.611 38.487 -0.042 0.000 1.167 36 N HN 0.125 nan 8.380 nan 0.000 0.515 37 A N 0.714 123.488 122.820 -0.077 0.000 2.070 37 A HA 0.295 4.591 4.320 -0.040 0.000 0.220 37 A C 1.251 178.803 177.584 -0.054 0.000 1.159 37 A CA 1.283 53.278 52.037 -0.070 0.000 0.656 37 A CB -0.349 18.593 19.000 -0.097 0.000 0.800 37 A HN 0.412 nan 8.150 nan 0.000 0.453 38 G N -2.666 106.103 108.800 -0.051 0.000 2.592 38 G HA2 0.405 4.341 3.960 -0.040 0.000 0.684 38 G HA3 0.405 4.341 3.960 -0.040 0.000 0.684 38 G C -0.013 174.863 174.900 -0.040 0.000 1.291 38 G CA -0.456 44.620 45.100 -0.039 0.000 0.891 38 G HN 1.658 nan 8.290 nan 0.000 0.544 39 A N 0.143 122.943 122.820 -0.032 0.000 2.520 39 A HA 0.649 4.945 4.320 -0.040 0.000 0.245 39 A C 1.425 178.988 177.584 -0.034 0.000 1.072 39 A CA 1.579 53.597 52.037 -0.031 0.000 0.761 39 A CB 0.044 19.029 19.000 -0.025 0.000 1.004 39 A HN 2.413 nan 8.150 nan 0.000 0.499 40 G N 0.535 109.312 108.800 -0.038 0.000 2.553 40 G HA2 0.394 4.330 3.960 -0.040 0.000 0.278 40 G HA3 0.394 4.330 3.960 -0.040 0.000 0.278 40 G C 0.244 175.125 174.900 -0.032 0.000 1.349 40 G CA -0.152 44.925 45.100 -0.039 0.000 1.037 40 G HN 1.106 nan 8.290 nan 0.000 0.508 41 N N -0.612 118.070 118.700 -0.029 0.000 2.644 41 N HA 0.277 4.993 4.740 -0.040 0.000 0.313 41 N C -1.468 174.029 175.510 -0.021 0.000 1.863 41 N CA -0.926 52.111 53.050 -0.022 0.000 0.918 41 N CB 1.605 40.083 38.487 -0.015 0.000 1.320 41 N HN 0.321 nan 8.380 nan 0.000 0.490 42 P HA 0.069 nan 4.420 nan 0.000 0.234 42 P C -0.542 176.727 177.300 -0.052 0.000 1.175 42 P CA 0.190 63.263 63.100 -0.045 0.000 0.801 42 P CB 0.262 31.927 31.700 -0.058 0.000 0.891 43 N N 1.276 119.945 118.700 -0.052 0.000 2.529 43 N HA 0.060 4.776 4.740 -0.040 0.000 0.278 43 N C 0.872 176.357 175.510 -0.041 0.000 1.146 43 N CA -0.152 52.865 53.050 -0.054 0.000 0.980 43 N CB 0.787 39.243 38.487 -0.052 0.000 1.124 43 N HN 0.069 nan 8.380 nan 0.000 0.458 44 N N 0.100 118.773 118.700 -0.044 0.000 2.305 44 N HA 0.008 4.724 4.740 -0.040 0.000 0.179 44 N C -0.243 175.230 175.510 -0.061 0.000 1.019 44 N CA 1.035 54.047 53.050 -0.062 0.000 0.869 44 N CB 0.442 38.873 38.487 -0.094 0.000 1.000 44 N HN 0.458 nan 8.380 nan 0.000 0.431 45 T N -0.028 114.507 114.554 -0.032 0.000 2.956 45 T HA 0.359 4.685 4.350 -0.040 0.000 0.312 45 T C -0.680 174.084 174.700 0.106 0.000 1.151 45 T CA -0.723 61.391 62.100 0.022 0.000 1.024 45 T CB 2.462 71.236 68.868 -0.157 0.000 1.140 45 T HN 0.146 nan 8.240 nan 0.000 0.473 46 T N 0.635 115.259 114.554 0.117 0.000 2.909 46 T HA 0.815 5.141 4.350 -0.040 0.000 0.299 46 T C -1.221 173.516 174.700 0.062 0.000 1.073 46 T CA -0.870 61.233 62.100 0.006 0.000 0.999 46 T CB 0.949 69.803 68.868 -0.024 0.000 1.098 46 T HN 0.430 nan 8.240 nan 0.000 0.477 47 L N 2.791 123.941 121.223 -0.122 0.000 2.365 47 L HA 0.639 4.955 4.340 -0.040 0.000 0.273 47 L C -0.405 176.297 176.870 -0.281 0.000 1.000 47 L CA -0.994 53.661 54.840 -0.308 0.000 0.819 47 L CB 1.839 43.478 42.059 -0.700 0.000 1.284 47 L HN 0.724 nan 8.230 nan 0.000 0.418 48 N N 4.223 122.791 118.700 -0.221 0.000 2.242 48 N HA 0.582 5.298 4.740 -0.040 0.000 0.292 48 N C -1.438 173.845 175.510 -0.378 0.000 1.125 48 N CA -0.641 52.211 53.050 -0.329 0.000 0.783 48 N CB 3.064 41.227 38.487 -0.539 0.000 1.558 48 N HN 0.364 nan 8.380 nan 0.000 0.472 49 L N 2.147 123.114 121.223 -0.426 0.000 2.316 49 L HA 0.524 4.840 4.340 -0.040 0.000 0.280 49 L C -0.877 175.788 176.870 -0.342 0.000 1.006 49 L CA -0.567 54.110 54.840 -0.272 0.000 0.836 49 L CB 0.521 42.463 42.059 -0.195 0.000 1.221 49 L HN 0.382 nan 8.230 nan 0.000 0.418 50 F N 1.463 121.392 119.950 -0.034 0.000 2.425 50 F HA 0.646 5.154 4.527 -0.033 0.000 0.331 50 F C 0.884 176.676 175.800 -0.014 0.000 1.085 50 F CA -0.562 57.396 58.000 -0.069 0.000 1.028 50 F CB 1.711 40.627 39.000 -0.140 0.000 1.177 50 F HN 0.497 nan 8.300 nan 0.000 0.487 51 A N 1.561 124.514 122.820 0.221 0.000 2.272 51 A HA 0.213 4.509 4.320 -0.040 0.000 0.275 51 A C 1.375 179.019 177.584 0.099 0.000 1.096 51 A CA -0.371 51.751 52.037 0.142 0.000 0.822 51 A CB 0.351 19.428 19.000 0.129 0.000 1.088 51 A HN 0.951 nan 8.150 nan 0.000 0.495 52 E N 0.159 120.399 120.200 0.066 0.000 2.160 52 E HA -0.246 4.080 4.350 -0.040 0.000 0.195 52 E C 1.094 177.700 176.600 0.010 0.000 0.991 52 E CA 1.742 58.163 56.400 0.034 0.000 0.810 52 E CB -0.118 29.601 29.700 0.032 0.000 0.742 52 E HN 0.765 nan 8.360 nan 0.000 0.466 53 N N -0.759 117.952 118.700 0.018 0.000 2.398 53 N HA 0.027 4.742 4.740 -0.040 0.000 0.188 53 N C 1.059 176.553 175.510 -0.026 0.000 1.122 53 N CA 0.998 54.046 53.050 -0.002 0.000 0.866 53 N CB 0.615 39.109 38.487 0.012 0.000 0.970 53 N HN 0.257 nan 8.380 nan 0.000 0.462 54 G N -1.273 107.506 108.800 -0.034 0.000 2.176 54 G HA2 -0.181 3.755 3.960 -0.040 0.000 0.232 54 G HA3 -0.181 3.755 3.960 -0.040 0.000 0.232 54 G C 0.234 175.138 174.900 0.006 0.000 0.986 54 G CA 0.052 45.080 45.100 -0.120 0.000 0.643 54 G HN 0.787 nan 8.290 nan 0.000 0.522 55 A N -0.107 122.773 122.820 0.100 0.000 2.511 55 A HA 0.546 4.842 4.320 -0.040 0.000 0.242 55 A C 0.068 177.828 177.584 0.292 0.000 1.069 55 A CA 0.028 52.171 52.037 0.178 0.000 0.763 55 A CB 0.060 19.144 19.000 0.140 0.000 1.001 55 A HN 0.691 nan 8.150 nan 0.000 0.498 56 Y N 3.007 123.429 120.300 0.204 0.000 2.624 56 Y HA 0.103 4.627 4.550 -0.043 0.000 0.354 56 Y C 1.087 177.063 175.900 0.126 0.000 1.051 56 Y CA -0.262 57.932 58.100 0.156 0.000 1.377 56 Y CB 0.460 39.002 38.460 0.136 0.000 1.168 56 Y HN 0.603 nan 8.280 nan 0.000 0.525 57 L N 3.083 124.426 121.223 0.201 0.000 2.072 57 L HA -0.020 4.295 4.340 -0.040 0.000 0.205 57 L C 0.072 177.061 176.870 0.199 0.000 1.079 57 L CA 1.110 56.099 54.840 0.248 0.000 0.752 57 L CB -0.405 41.807 42.059 0.255 0.000 0.906 57 L HN 0.491 nan 8.230 nan 0.000 0.436 58 L N -1.564 119.640 121.223 -0.031 0.000 2.476 58 L HA 0.359 4.675 4.340 -0.040 0.000 0.269 58 L C -1.265 175.568 176.870 -0.062 0.000 0.965 58 L CA -0.506 54.221 54.840 -0.189 0.000 0.845 58 L CB 1.371 43.044 42.059 -0.643 0.000 1.259 58 L HN 0.146 nan 8.230 nan 0.000 0.403 59 H N 5.212 124.231 119.070 -0.086 0.000 2.551 59 H HA 0.669 5.202 4.556 -0.040 0.000 0.321 59 H C -1.275 173.888 175.328 -0.275 0.000 1.028 59 H CA -0.432 55.582 56.048 -0.058 0.000 1.215 59 H CB 0.998 30.806 29.762 0.077 0.000 1.414 59 H HN 0.583 nan 8.280 nan 0.000 0.480 60 I N 4.931 125.083 120.570 -0.696 0.000 2.390 60 I HA 0.468 4.614 4.170 -0.040 0.000 0.283 60 I C -0.436 175.120 176.117 -0.935 0.000 1.016 60 I CA -0.759 60.019 61.300 -0.871 0.000 1.151 60 I CB 1.343 38.968 38.000 -0.625 0.000 1.293 60 I HN 0.673 nan 8.210 nan 0.000 0.458 61 A N 6.941 129.154 122.820 -1.011 0.000 2.304 61 A HA 0.754 5.050 4.320 -0.040 0.000 0.314 61 A C -0.973 176.237 177.584 -0.623 0.000 1.187 61 A CA -0.329 51.296 52.037 -0.686 0.000 0.810 61 A CB 0.353 19.024 19.000 -0.548 0.000 1.183 61 A HN 0.520 nan 8.150 nan 0.000 0.487 62 F N 1.607 121.367 119.950 -0.316 0.000 2.391 62 F HA 0.513 5.020 4.527 -0.034 0.000 0.359 62 F C 0.986 176.669 175.800 -0.196 0.000 1.122 62 F CA 0.031 57.888 58.000 -0.238 0.000 1.120 62 F CB 1.340 40.191 39.000 -0.247 0.000 1.142 62 F HN 0.589 nan 8.300 nan 0.000 0.483 63 R N 4.684 125.165 120.500 -0.031 0.000 2.363 63 R HA 0.371 4.687 4.340 -0.040 0.000 0.297 63 R C 0.588 176.874 176.300 -0.024 0.000 1.208 63 R CA -0.232 55.840 56.100 -0.047 0.000 1.121 63 R CB 0.474 30.722 30.300 -0.087 0.000 1.124 63 R HN 0.835 nan 8.270 nan 0.000 0.561 64 L N 2.389 123.598 121.223 -0.022 0.000 2.042 64 L HA -0.280 4.036 4.340 -0.040 0.000 0.210 64 L C 2.573 179.431 176.870 -0.020 0.000 1.076 64 L CA 1.335 56.162 54.840 -0.021 0.000 0.749 64 L CB -0.318 41.716 42.059 -0.042 0.000 0.893 64 L HN 0.659 nan 8.230 nan 0.000 0.432 65 Q N 0.524 120.308 119.800 -0.027 0.000 2.291 65 Q HA -0.232 4.084 4.340 -0.040 0.000 0.206 65 Q C 1.159 177.147 176.000 -0.020 0.000 0.976 65 Q CA 1.644 57.434 55.803 -0.023 0.000 0.875 65 Q CB -0.264 28.459 28.738 -0.025 0.000 0.927 65 Q HN 0.607 nan 8.270 nan 0.000 0.450 66 E N 0.547 120.733 120.200 -0.024 0.000 2.481 66 E HA 0.026 4.352 4.350 -0.040 0.000 0.198 66 E C -0.366 176.226 176.600 -0.014 0.000 1.027 66 E CA -0.069 56.317 56.400 -0.023 0.000 0.900 66 E CB 0.136 29.814 29.700 -0.036 0.000 0.993 66 E HN 0.376 nan 8.360 nan 0.000 0.482 67 N N 0.902 119.597 118.700 -0.007 0.000 2.714 67 N HA -0.182 4.534 4.740 -0.040 0.000 0.253 67 N C -1.512 174.005 175.510 0.011 0.000 1.024 67 N CA 0.573 53.629 53.050 0.010 0.000 0.726 67 N CB -0.941 37.554 38.487 0.013 0.000 0.908 67 N HN 0.112 nan 8.380 nan 0.000 0.542 68 V N 0.677 120.586 119.914 -0.008 0.000 3.147 68 V HA 0.673 4.769 4.120 -0.040 0.000 0.306 68 V C -0.800 175.233 176.094 -0.102 0.000 1.209 68 V CA -0.961 61.320 62.300 -0.031 0.000 1.023 68 V CB 2.005 33.803 31.823 -0.043 0.000 1.059 68 V HN 0.181 nan 8.190 nan 0.000 0.435 69 I N 5.203 125.676 120.570 -0.162 0.000 2.389 69 I HA 0.501 4.647 4.170 -0.040 0.000 0.288 69 I C -0.653 175.175 176.117 -0.482 0.000 0.999 69 I CA -0.401 60.624 61.300 -0.459 0.000 1.129 69 I CB 1.682 39.372 38.000 -0.518 0.000 1.288 69 I HN 0.407 nan 8.210 nan 0.000 0.444 70 I N 6.106 126.297 120.570 -0.631 0.000 2.377 70 I HA 0.392 4.538 4.170 -0.040 0.000 0.293 70 I C -0.922 174.776 176.117 -0.698 0.000 0.987 70 I CA -0.455 60.576 61.300 -0.448 0.000 1.185 70 I CB 1.228 39.048 38.000 -0.300 0.000 1.341 70 I HN 0.308 nan 8.210 nan 0.000 0.455 71 F N 4.967 124.810 119.950 -0.179 0.000 2.482 71 F HA 0.566 5.132 4.527 0.066 0.000 0.331 71 F C 0.228 176.011 175.800 -0.028 0.000 1.115 71 F CA -0.533 57.325 58.000 -0.237 0.000 0.955 71 F CB 1.340 40.168 39.000 -0.285 0.000 1.136 71 F HN 0.420 nan 8.300 nan 0.000 0.452 72 N N 0.007 118.781 118.700 0.124 0.000 3.364 72 N HA 0.645 5.361 4.740 -0.040 0.000 0.294 72 N C -1.650 174.100 175.510 0.401 0.000 1.562 72 N CA -0.546 52.711 53.050 0.346 0.000 0.862 72 N CB 2.173 40.813 38.487 0.255 0.000 1.691 72 N HN 0.491 nan 8.380 nan 0.000 0.572 73 S N -0.806 115.179 115.700 0.475 0.000 2.643 73 S HA 0.858 5.304 4.470 -0.040 0.000 0.270 73 S C -1.507 173.256 174.600 0.271 0.000 1.166 73 S CA -0.836 57.608 58.200 0.407 0.000 0.815 73 S CB 2.640 66.080 63.200 0.400 0.000 1.139 73 S HN 0.843 nan 8.310 nan 0.000 0.472 74 R N -0.145 120.433 120.500 0.129 0.000 3.112 74 R HA 0.310 4.626 4.340 -0.040 0.000 0.271 74 R C -2.037 174.263 176.300 -0.000 0.000 1.008 74 R CA -0.931 55.130 56.100 -0.064 0.000 0.903 74 R CB 0.315 30.315 30.300 -0.501 0.000 1.267 74 R HN 0.432 nan 8.270 nan 0.000 0.514 75 Q N 1.643 121.425 119.800 -0.030 0.000 2.368 75 Q HA 0.213 4.529 4.340 -0.040 0.000 0.237 75 Q C -1.600 174.387 176.000 -0.022 0.000 0.987 75 Q CA -1.948 53.859 55.803 0.007 0.000 0.896 75 Q CB 0.901 29.636 28.738 -0.006 0.000 1.241 75 Q HN 0.503 nan 8.270 nan 0.000 0.485 76 P HA -0.156 nan 4.420 nan 0.000 0.218 76 P C -0.115 177.155 177.300 -0.050 0.000 1.148 76 P CA 1.464 64.561 63.100 -0.005 0.000 0.822 76 P CB 0.440 32.130 31.700 -0.016 0.000 0.784 77 D N -0.860 119.508 120.400 -0.053 0.000 2.440 77 D HA 0.198 4.814 4.640 -0.040 0.000 0.216 77 D C 1.220 177.473 176.300 -0.078 0.000 1.150 77 D CA 0.111 54.075 54.000 -0.060 0.000 0.832 77 D CB 0.559 41.336 40.800 -0.038 0.000 0.992 77 D HN 0.140 nan 8.370 nan 0.000 0.502 78 G N 1.628 110.365 108.800 -0.106 0.000 2.521 78 G HA2 0.520 4.456 3.960 -0.040 0.000 0.323 78 G HA3 0.520 4.456 3.960 -0.040 0.000 0.323 78 G C -2.475 172.312 174.900 -0.188 0.000 1.211 78 G CA -1.019 44.015 45.100 -0.110 0.000 0.979 78 G HN -0.141 nan 8.290 nan 0.000 0.490 79 P HA 0.185 nan 4.420 nan 0.000 0.278 79 P C -0.863 176.342 177.300 -0.158 0.000 1.258 79 P CA -0.672 62.350 63.100 -0.130 0.000 0.811 79 P CB 1.131 32.819 31.700 -0.021 0.000 1.063 80 W N 0.608 121.873 121.300 -0.059 0.000 2.210 80 W HA 0.125 4.760 4.660 -0.043 0.000 0.330 80 W C 1.034 177.542 176.519 -0.019 0.000 1.334 80 W CA -0.340 56.959 57.345 -0.077 0.000 1.227 80 W CB -0.018 29.376 29.460 -0.110 0.000 1.178 80 W HN 0.210 nan 8.180 nan 0.000 0.560 81 L N 2.287 123.672 121.223 0.270 0.000 2.895 81 L HA 0.289 4.605 4.340 -0.040 0.000 0.168 81 L C 0.271 177.253 176.870 0.186 0.000 1.252 81 L CA -1.040 53.912 54.840 0.186 0.000 1.305 81 L CB -0.762 41.397 42.059 0.167 0.000 2.208 81 L HN -0.025 nan 8.230 nan 0.000 0.503 82 V N 0.647 120.650 119.914 0.148 0.000 2.470 82 V HA 0.036 4.132 4.120 -0.040 0.000 0.276 82 V C 0.137 176.328 176.094 0.162 0.000 1.040 82 V CA -0.228 62.145 62.300 0.122 0.000 1.008 82 V CB 0.268 32.136 31.823 0.075 0.000 0.990 82 V HN 0.503 nan 8.190 nan 0.000 0.477 83 E N 4.069 124.347 120.200 0.130 0.000 2.366 83 E HA 0.261 4.587 4.350 -0.040 0.000 0.266 83 E C -0.556 176.139 176.600 0.158 0.000 1.051 83 E CA -0.475 56.009 56.400 0.140 0.000 0.884 83 E CB 0.705 30.436 29.700 0.052 0.000 1.006 83 E HN 0.519 nan 8.360 nan 0.000 0.417 84 Q N 2.503 122.447 119.800 0.241 0.000 2.327 84 Q HA 0.316 4.632 4.340 -0.040 0.000 0.270 84 Q C -0.744 175.408 176.000 0.252 0.000 1.022 84 Q CA -0.310 55.630 55.803 0.228 0.000 0.773 84 Q CB 1.695 30.613 28.738 0.301 0.000 1.251 84 Q HN 0.352 nan 8.270 nan 0.000 0.457 85 R N 1.028 121.616 120.500 0.147 0.000 2.338 85 R HA 0.580 4.896 4.340 -0.040 0.000 0.317 85 R C -0.468 175.901 176.300 0.115 0.000 0.968 85 R CA -0.667 55.502 56.100 0.115 0.000 0.849 85 R CB 1.566 31.892 30.300 0.044 0.000 1.128 85 R HN 0.200 nan 8.270 nan 0.000 0.448 86 V N 2.823 122.824 119.914 0.144 0.000 2.347 86 V HA 0.198 4.294 4.120 -0.040 0.000 0.280 86 V C 0.125 176.256 176.094 0.062 0.000 1.021 86 V CA -0.416 61.953 62.300 0.115 0.000 0.847 86 V CB 1.597 33.533 31.823 0.188 0.000 0.990 86 V HN 0.792 nan 8.190 nan 0.000 0.444 87 S N 3.041 118.769 115.700 0.046 0.000 2.632 87 S HA 0.354 4.800 4.470 -0.040 0.000 0.267 87 S C 0.061 174.690 174.600 0.048 0.000 1.276 87 S CA -0.211 58.011 58.200 0.036 0.000 0.998 87 S CB 0.456 63.672 63.200 0.027 0.000 0.953 87 S HN 0.999 nan 8.310 nan 0.000 0.547 88 D N 0.404 120.833 120.400 0.049 0.000 3.729 88 D HA -0.123 4.493 4.640 -0.040 0.000 0.242 88 D C 0.613 176.976 176.300 0.103 0.000 1.091 88 D CA 0.194 54.232 54.000 0.065 0.000 1.096 88 D CB -1.048 39.785 40.800 0.055 0.000 0.901 88 D HN 0.194 nan 8.370 nan 0.000 0.416 89 V N 2.815 122.807 119.914 0.130 0.000 2.343 89 V HA -0.247 3.849 4.120 -0.040 0.000 0.247 89 V C 2.776 179.066 176.094 0.327 0.000 1.051 89 V CA 2.531 64.976 62.300 0.241 0.000 1.036 89 V CB -0.791 31.170 31.823 0.230 0.000 0.654 89 V HN 0.687 nan 8.190 nan 0.000 0.451 90 A N 0.048 122.992 122.820 0.207 0.000 1.908 90 A HA -0.323 3.973 4.320 -0.040 0.000 0.218 90 A C 2.193 179.899 177.584 0.205 0.000 1.181 90 A CA 2.317 54.471 52.037 0.196 0.000 0.627 90 A CB -0.976 18.083 19.000 0.099 0.000 0.818 90 A HN 0.671 nan 8.150 nan 0.000 0.445 91 N N -0.993 117.793 118.700 0.144 0.000 2.166 91 N HA -0.202 4.514 4.740 -0.040 0.000 0.186 91 N C 1.682 177.251 175.510 0.098 0.000 1.019 91 N CA 1.202 54.315 53.050 0.105 0.000 0.856 91 N CB -0.086 38.443 38.487 0.071 0.000 0.993 91 N HN 0.456 nan 8.380 nan 0.000 0.426 92 Q N -0.101 119.756 119.800 0.095 0.000 2.124 92 Q HA -0.118 4.198 4.340 -0.040 0.000 0.202 92 Q C 1.290 177.220 176.000 -0.118 0.000 0.977 92 Q CA 1.217 56.999 55.803 -0.035 0.000 0.850 92 Q CB -0.451 28.225 28.738 -0.105 0.000 0.901 92 Q HN 0.514 nan 8.270 nan 0.000 0.429 93 F N 0.702 120.711 119.950 0.098 0.000 2.765 93 F HA 0.288 4.801 4.527 -0.023 0.000 0.302 93 F C 1.130 176.968 175.800 0.064 0.000 1.111 93 F CA -0.289 57.764 58.000 0.088 0.000 1.359 93 F CB -0.165 38.886 39.000 0.085 0.000 1.097 93 F HN -0.163 nan 8.300 nan 0.000 0.577 94 A N 0.394 123.334 122.820 0.199 0.000 2.565 94 A HA 0.361 4.657 4.320 -0.040 0.000 0.237 94 A C 1.550 179.195 177.584 0.102 0.000 1.053 94 A CA 1.065 53.180 52.037 0.131 0.000 0.755 94 A CB -0.696 18.360 19.000 0.093 0.000 0.980 94 A HN 0.896 nan 8.150 nan 0.000 0.506 95 G N 0.942 109.795 108.800 0.088 0.000 2.284 95 G HA2 -0.168 3.768 3.960 -0.040 0.000 0.216 95 G HA3 -0.168 3.768 3.960 -0.040 0.000 0.216 95 G C 0.065 175.010 174.900 0.076 0.000 1.009 95 G CA 0.110 45.253 45.100 0.071 0.000 0.625 95 G HN 1.010 nan 8.290 nan 0.000 0.501 96 I N 1.865 122.496 120.570 0.102 0.000 2.499 96 I HA 0.446 4.592 4.170 -0.040 0.000 0.288 96 I C -1.466 174.712 176.117 0.102 0.000 1.048 96 I CA -0.870 60.489 61.300 0.099 0.000 1.062 96 I CB 2.079 40.148 38.000 0.114 0.000 1.238 96 I HN -0.068 nan 8.210 nan 0.000 0.426 97 D N 3.707 124.148 120.400 0.068 0.000 2.340 97 D HA 0.537 5.153 4.640 -0.040 0.000 0.240 97 D C 0.908 177.230 176.300 0.036 0.000 1.001 97 D CA 0.175 54.204 54.000 0.047 0.000 0.888 97 D CB 2.106 42.925 40.800 0.033 0.000 1.310 97 D HN 0.825 nan 8.370 nan 0.000 0.474 98 G N 0.853 109.665 108.800 0.020 0.000 2.205 98 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.261 98 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.261 98 G C 0.266 175.178 174.900 0.021 0.000 0.980 98 G CA 1.252 46.361 45.100 0.015 0.000 0.632 98 G HN 0.771 nan 8.290 nan 0.000 0.533 99 K N -1.996 118.426 120.400 0.037 0.000 2.680 99 K HA 0.835 5.131 4.320 -0.040 0.000 0.295 99 K C -0.762 175.884 176.600 0.078 0.000 1.052 99 K CA -0.481 55.829 56.287 0.038 0.000 0.863 99 K CB 0.912 33.436 32.500 0.040 0.000 1.549 99 K HN 1.712 nan 8.250 nan 0.000 0.391 100 A N 0.675 123.523 122.820 0.047 0.000 2.566 100 A HA 0.681 4.977 4.320 -0.040 0.000 0.290 100 A C -1.712 175.853 177.584 -0.031 0.000 1.071 100 A CA -0.875 51.228 52.037 0.111 0.000 0.658 100 A CB 1.565 20.778 19.000 0.355 0.000 1.285 100 A HN 0.917 nan 8.150 nan 0.000 0.427 101 M N 0.026 119.609 119.600 -0.029 0.000 2.378 101 M HA 0.791 5.247 4.480 -0.040 0.000 0.289 101 M C -1.933 174.289 176.300 -0.131 0.000 1.136 101 M CA -0.778 54.391 55.300 -0.217 0.000 0.917 101 M CB 2.045 34.448 32.600 -0.328 0.000 1.669 101 M HN 0.374 nan 8.290 nan 0.000 0.461 102 V N 2.208 122.049 119.914 -0.122 0.000 2.407 102 V HA 0.523 4.619 4.120 -0.040 0.000 0.291 102 V C -0.288 175.829 176.094 0.038 0.000 1.018 102 V CA -0.268 62.057 62.300 0.042 0.000 0.842 102 V CB 1.769 33.700 31.823 0.180 0.000 0.996 102 V HN 1.014 nan 8.190 nan 0.000 0.426 103 T N 4.476 119.030 114.554 0.000 0.000 2.824 103 T HA 0.633 4.959 4.350 -0.040 0.000 0.280 103 T C -0.388 174.308 174.700 -0.007 0.000 0.995 103 T CA -0.388 61.664 62.100 -0.081 0.000 1.009 103 T CB 1.768 70.536 68.868 -0.167 0.000 0.955 103 T HN 0.341 nan 8.240 nan 0.000 0.452 104 V N 4.040 123.908 119.914 -0.076 0.000 2.407 104 V HA 0.470 4.566 4.120 -0.040 0.000 0.291 104 V C -0.997 175.050 176.094 -0.080 0.000 1.018 104 V CA -0.879 61.435 62.300 0.023 0.000 0.842 104 V CB 0.933 32.789 31.823 0.055 0.000 0.996 104 V HN 0.784 nan 8.190 nan 0.000 0.426 105 F N 2.727 122.662 119.950 -0.025 0.000 2.410 105 F HA 0.425 4.931 4.527 -0.035 0.000 0.349 105 F C 0.468 176.096 175.800 -0.286 0.000 1.117 105 F CA -0.535 57.336 58.000 -0.215 0.000 1.104 105 F CB 1.227 39.960 39.000 -0.444 0.000 1.122 105 F HN 0.425 nan 8.300 nan 0.000 0.483 106 D N 3.065 123.459 120.400 -0.010 0.000 2.396 106 D HA 0.101 4.717 4.640 -0.040 0.000 0.225 106 D C 0.296 176.525 176.300 -0.118 0.000 1.121 106 D CA -0.096 53.891 54.000 -0.022 0.000 0.853 106 D CB 0.290 41.155 40.800 0.108 0.000 1.043 106 D HN 0.486 nan 8.370 nan 0.000 0.500 107 H N 2.915 121.998 119.070 0.021 0.000 2.505 107 H HA 0.253 4.766 4.556 -0.072 0.000 0.289 107 H C 1.625 176.923 175.328 -0.049 0.000 1.052 107 H CA 0.434 56.484 56.048 0.003 0.000 1.156 107 H CB 0.745 30.505 29.762 -0.003 0.000 1.507 107 H HN 0.722 nan 8.280 nan 0.000 0.548 108 G N 2.104 110.894 108.800 -0.017 0.000 4.526 108 G HA2 -0.410 3.526 3.960 -0.040 0.000 0.217 108 G HA3 -0.410 3.526 3.960 -0.040 0.000 0.217 108 G C 1.241 176.092 174.900 -0.082 0.000 1.428 108 G CA 0.633 45.707 45.100 -0.043 0.000 0.928 108 G HN 0.519 nan 8.290 nan 0.000 0.639 109 D N 1.375 121.750 120.400 -0.042 0.000 2.333 109 D HA 0.219 4.835 4.640 -0.040 0.000 0.208 109 D C 0.983 177.242 176.300 -0.067 0.000 0.984 109 D CA 1.131 55.101 54.000 -0.051 0.000 0.873 109 D CB 0.185 40.967 40.800 -0.030 0.000 0.935 109 D HN 0.637 nan 8.370 nan 0.000 0.521 110 K N -1.313 119.054 120.400 -0.055 0.000 2.495 110 K HA 0.431 4.727 4.320 -0.040 0.000 0.268 110 K C -1.482 175.086 176.600 -0.054 0.000 1.008 110 K CA -0.823 55.460 56.287 -0.007 0.000 0.882 110 K CB 1.935 34.486 32.500 0.084 0.000 1.443 110 K HN -0.127 nan 8.250 nan 0.000 0.447 111 Y N 1.197 121.624 120.300 0.211 0.000 2.326 111 Y HA 0.195 4.708 4.550 -0.062 0.000 0.331 111 Y C -0.260 175.723 175.900 0.139 0.000 0.962 111 Y CA -0.663 57.526 58.100 0.149 0.000 1.167 111 Y CB 2.162 40.721 38.460 0.166 0.000 1.148 111 Y HN 0.378 nan 8.280 nan 0.000 0.463 112 Q N 3.674 123.642 119.800 0.280 0.000 2.296 112 Q HA 0.509 4.825 4.340 -0.040 0.000 0.257 112 Q C -1.512 174.655 176.000 0.278 0.000 0.942 112 Q CA -0.578 55.377 55.803 0.253 0.000 0.939 112 Q CB 1.076 29.978 28.738 0.273 0.000 1.198 112 Q HN 0.532 nan 8.270 nan 0.000 0.429 113 V N 4.724 124.726 119.914 0.147 0.000 2.398 113 V HA 0.427 4.523 4.120 -0.040 0.000 0.286 113 V C -0.416 175.760 176.094 0.137 0.000 1.026 113 V CA -0.687 61.702 62.300 0.150 0.000 0.868 113 V CB 1.681 33.583 31.823 0.131 0.000 0.982 113 V HN 0.564 nan 8.190 nan 0.000 0.443 114 V N 5.694 125.707 119.914 0.164 0.000 2.444 114 V HA 0.477 4.573 4.120 -0.040 0.000 0.294 114 V C -0.367 175.761 176.094 0.057 0.000 1.022 114 V CA -0.564 61.808 62.300 0.121 0.000 0.850 114 V CB 1.939 33.882 31.823 0.199 0.000 0.992 114 V HN 0.600 nan 8.190 nan 0.000 0.426 115 I N 5.704 126.270 120.570 -0.006 0.000 2.297 115 I HA 0.424 4.570 4.170 -0.040 0.000 0.291 115 I C 0.838 176.913 176.117 -0.069 0.000 1.033 115 I CA 0.298 61.537 61.300 -0.102 0.000 1.253 115 I CB 0.228 38.032 38.000 -0.326 0.000 1.396 115 I HN 0.793 nan 8.210 nan 0.000 0.476 116 N N 5.521 124.205 118.700 -0.027 0.000 1.742 116 N HA -0.300 4.416 4.740 -0.040 0.000 0.162 116 N C 0.858 176.385 175.510 0.028 0.000 0.678 116 N CA 2.013 55.072 53.050 0.016 0.000 1.210 116 N CB -0.435 38.074 38.487 0.036 0.000 1.358 116 N HN 0.680 nan 8.380 nan 0.000 0.440 117 E N 1.253 121.472 120.200 0.032 0.000 2.473 117 E HA 0.108 4.434 4.350 -0.040 0.000 0.204 117 E C 0.282 176.902 176.600 0.034 0.000 0.994 117 E CA -0.053 56.372 56.400 0.042 0.000 0.945 117 E CB 0.569 30.292 29.700 0.039 0.000 0.990 117 E HN 0.254 nan 8.360 nan 0.000 0.493 118 K N 2.105 122.515 120.400 0.016 0.000 2.262 118 K HA 0.137 4.433 4.320 -0.040 0.000 0.282 118 K C -0.730 175.878 176.600 0.013 0.000 1.066 118 K CA -0.069 56.222 56.287 0.008 0.000 0.901 118 K CB 0.916 33.412 32.500 -0.007 0.000 1.089 118 K HN -0.230 nan 8.250 nan 0.000 0.476 119 T N 3.855 118.418 114.554 0.015 0.000 2.769 119 T HA 0.034 4.359 4.350 -0.040 0.000 0.293 119 T C 1.249 175.945 174.700 -0.006 0.000 0.931 119 T CA -0.426 61.683 62.100 0.016 0.000 1.139 119 T CB 0.667 69.534 68.868 -0.003 0.000 0.881 119 T HN 0.551 nan 8.240 nan 0.000 0.532 120 V N 2.480 122.387 119.914 -0.010 0.000 3.590 120 V HA 0.555 4.651 4.120 -0.040 0.000 0.265 120 V C 0.544 176.573 176.094 -0.109 0.000 1.239 120 V CA 0.212 62.496 62.300 -0.027 0.000 1.117 120 V CB -0.441 31.402 31.823 0.034 0.000 0.818 120 V HN 0.790 nan 8.190 nan 0.000 0.451 121 I N -0.196 120.279 120.570 -0.157 0.000 2.763 121 I HA 0.314 4.460 4.170 -0.040 0.000 0.292 121 I C -1.813 174.229 176.117 -0.124 0.000 1.610 121 I CA -0.349 60.818 61.300 -0.222 0.000 1.002 121 I CB 2.130 39.801 38.000 -0.548 0.000 1.416 121 I HN -0.060 nan 8.210 nan 0.000 0.479 122 Q N 6.052 125.813 119.800 -0.064 0.000 2.626 122 Q HA 0.193 4.509 4.340 -0.040 0.000 0.239 122 Q C -1.283 174.736 176.000 0.032 0.000 1.101 122 Q CA -0.378 55.432 55.803 0.011 0.000 0.918 122 Q CB 0.794 29.526 28.738 -0.009 0.000 1.151 122 Q HN 0.524 nan 8.270 nan 0.000 0.531 123 Y N 1.867 122.124 120.300 -0.071 0.000 2.637 123 Y HA 0.015 4.517 4.550 -0.080 0.000 0.350 123 Y C 0.012 175.940 175.900 0.048 0.000 1.069 123 Y CA 0.230 58.311 58.100 -0.031 0.000 1.397 123 Y CB 0.541 38.988 38.460 -0.022 0.000 1.163 123 Y HN 0.183 nan 8.280 nan 0.000 0.527 124 T N 7.579 121.950 114.554 -0.305 0.000 2.853 124 T HA 0.079 4.405 4.350 -0.040 0.000 0.298 124 T C 0.022 174.465 174.700 -0.429 0.000 0.978 124 T CA -0.386 61.562 62.100 -0.253 0.000 1.152 124 T CB 0.072 68.818 68.868 -0.204 0.000 0.914 124 T HN 0.538 nan 8.240 nan 0.000 0.539 125 K N 3.027 123.343 120.400 -0.139 0.000 2.414 125 K HA 0.048 4.344 4.320 -0.040 0.000 0.272 125 K C 1.194 177.782 176.600 -0.020 0.000 0.993 125 K CA 0.061 56.363 56.287 0.026 0.000 0.964 125 K CB 0.558 33.093 32.500 0.057 0.000 0.925 125 K HN 0.659 nan 8.250 nan 0.000 0.487 126 Q N 1.055 120.916 119.800 0.103 0.000 2.350 126 Q HA 0.228 4.544 4.340 -0.040 0.000 0.225 126 Q C -0.023 176.050 176.000 0.122 0.000 0.878 126 Q CA 0.374 56.229 55.803 0.086 0.000 0.935 126 Q CB 0.647 29.463 28.738 0.130 0.000 1.099 126 Q HN 0.501 nan 8.270 nan 0.000 0.527 127 I N -0.045 120.631 120.570 0.177 0.000 2.656 127 I HA 0.291 4.436 4.170 -0.040 0.000 0.292 127 I C -0.667 175.545 176.117 0.160 0.000 1.144 127 I CA -0.628 60.766 61.300 0.156 0.000 1.038 127 I CB 2.501 40.608 38.000 0.180 0.000 1.244 127 I HN -0.158 nan 8.210 nan 0.000 0.420 128 S N 2.144 117.908 115.700 0.107 0.000 2.718 128 S HA 0.981 5.427 4.470 -0.040 0.000 0.300 128 S C 0.003 174.660 174.600 0.095 0.000 1.117 128 S CA -0.263 57.987 58.200 0.083 0.000 1.002 128 S CB 2.073 65.298 63.200 0.041 0.000 1.092 128 S HN 1.115 nan 8.310 nan 0.000 0.542 129 G N 0.203 109.053 108.800 0.082 0.000 2.347 129 G HA2 0.134 4.070 3.960 -0.040 0.000 0.477 129 G HA3 0.134 4.070 3.960 -0.040 0.000 0.477 129 G C -1.303 173.659 174.900 0.103 0.000 1.349 129 G CA -0.687 44.464 45.100 0.086 0.000 1.000 129 G HN 0.985 nan 8.290 nan 0.000 0.605 130 L N -1.261 120.016 121.223 0.089 0.000 2.395 130 L HA 0.848 5.164 4.340 -0.040 0.000 0.269 130 L C 0.200 177.135 176.870 0.108 0.000 1.133 130 L CA -0.651 54.245 54.840 0.093 0.000 0.812 130 L CB 1.202 43.302 42.059 0.068 0.000 1.125 130 L HN 0.495 nan 8.230 nan 0.000 0.452 131 T N 1.883 116.505 114.554 0.112 0.000 2.749 131 T HA 0.226 4.552 4.350 -0.040 0.000 0.295 131 T C 0.902 175.641 174.700 0.065 0.000 0.936 131 T CA -0.295 61.865 62.100 0.099 0.000 1.060 131 T CB 1.285 70.205 68.868 0.087 0.000 0.904 131 T HN 0.813 nan 8.240 nan 0.000 0.500 132 S N 1.896 117.638 115.700 0.070 0.000 2.526 132 S HA 0.305 4.751 4.470 -0.040 0.000 0.220 132 S C 0.687 175.308 174.600 0.035 0.000 1.017 132 S CA -0.400 57.828 58.200 0.046 0.000 0.930 132 S CB 0.489 63.717 63.200 0.047 0.000 0.856 132 S HN 0.604 nan 8.310 nan 0.000 0.497 133 S N 0.364 116.109 115.700 0.074 0.000 2.579 133 S HA 0.803 5.249 4.470 -0.040 0.000 0.272 133 S C -1.920 172.766 174.600 0.144 0.000 1.141 133 S CA -0.685 57.571 58.200 0.093 0.000 0.843 133 S CB 0.886 64.166 63.200 0.133 0.000 1.122 133 S HN 0.227 nan 8.310 nan 0.000 0.468 134 L N 2.128 123.428 121.223 0.127 0.000 2.376 134 L HA 0.827 5.143 4.340 -0.040 0.000 0.258 134 L C -0.693 176.324 176.870 0.245 0.000 1.013 134 L CA -0.808 54.119 54.840 0.144 0.000 0.822 134 L CB 2.385 44.485 42.059 0.069 0.000 1.388 134 L HN 0.810 nan 8.230 nan 0.000 0.413 135 S N 0.132 115.979 115.700 0.244 0.000 2.570 135 S HA 0.671 5.117 4.470 -0.040 0.000 0.270 135 S C -1.860 172.901 174.600 0.268 0.000 1.149 135 S CA -0.667 57.706 58.200 0.287 0.000 0.837 135 S CB 2.275 65.721 63.200 0.409 0.000 1.124 135 S HN 0.552 nan 8.310 nan 0.000 0.465 136 Y N 2.334 122.707 120.300 0.123 0.000 2.322 136 Y HA 0.695 5.221 4.550 -0.040 0.000 0.324 136 Y C -1.405 174.552 175.900 0.096 0.000 1.027 136 Y CA -1.287 56.860 58.100 0.078 0.000 1.179 136 Y CB 1.235 39.761 38.460 0.110 0.000 1.136 136 Y HN 0.917 nan 8.280 nan 0.000 0.449 137 N N 4.316 122.993 118.700 -0.038 0.000 2.372 137 N HA 0.863 5.579 4.740 -0.040 0.000 0.291 137 N C -1.587 173.792 175.510 -0.218 0.000 1.024 137 N CA 0.239 53.202 53.050 -0.144 0.000 0.873 137 N CB 1.733 40.256 38.487 0.060 0.000 1.206 137 N HN 0.978 nan 8.380 nan 0.000 0.486 138 A N 0.924 123.574 122.820 -0.284 0.000 2.522 138 A HA 0.491 4.787 4.320 -0.040 0.000 0.294 138 A C -0.621 176.867 177.584 -0.161 0.000 1.001 138 A CA -0.600 51.323 52.037 -0.189 0.000 0.642 138 A CB -0.084 18.811 19.000 -0.175 0.000 1.326 138 A HN 0.660 nan 8.150 nan 0.000 0.435 139 T N -2.017 112.484 114.554 -0.089 0.000 2.936 139 T HA 0.583 4.909 4.350 -0.040 0.000 0.282 139 T C 0.636 175.309 174.700 -0.044 0.000 1.003 139 T CA 0.360 62.424 62.100 -0.061 0.000 1.005 139 T CB 1.580 70.425 68.868 -0.038 0.000 1.097 139 T HN 0.813 nan 8.240 nan 0.000 0.532 140 E N -0.423 119.761 120.200 -0.026 0.000 2.511 140 E HA -0.070 4.256 4.350 -0.040 0.000 0.196 140 E C 1.173 177.769 176.600 -0.007 0.000 1.066 140 E CA 0.317 56.713 56.400 -0.007 0.000 0.871 140 E CB 0.151 29.851 29.700 0.000 0.000 0.863 140 E HN 0.596 nan 8.360 nan 0.000 0.520 141 E N -0.493 119.697 120.200 -0.017 0.000 2.099 141 E HA -0.039 4.287 4.350 -0.040 0.000 0.191 141 E C 1.695 178.279 176.600 -0.026 0.000 0.962 141 E CA 1.411 57.800 56.400 -0.018 0.000 0.826 141 E CB 0.109 29.798 29.700 -0.018 0.000 0.788 141 E HN 0.269 nan 8.360 nan 0.000 0.461 142 T N -1.796 112.738 114.554 -0.033 0.000 3.182 142 T HA 0.222 4.547 4.350 -0.040 0.000 0.277 142 T C 0.678 175.339 174.700 -0.065 0.000 1.013 142 T CA -0.326 61.746 62.100 -0.047 0.000 0.900 142 T CB 0.289 69.130 68.868 -0.045 0.000 1.098 142 T HN -0.073 nan 8.240 nan 0.000 0.543 143 S N 1.561 117.230 115.700 -0.051 0.000 2.576 143 S HA 0.365 4.811 4.470 -0.040 0.000 0.276 143 S C 1.354 175.872 174.600 -0.137 0.000 1.339 143 S CA -0.797 57.367 58.200 -0.060 0.000 1.039 143 S CB 0.066 63.300 63.200 0.057 0.000 0.902 143 S HN 0.553 nan 8.310 nan 0.000 0.516 144 I N 0.705 121.074 120.570 -0.335 0.000 3.793 144 I HA 0.373 4.519 4.170 -0.040 0.000 0.315 144 I C -0.731 175.160 176.117 -0.376 0.000 1.275 144 I CA -0.075 60.941 61.300 -0.473 0.000 1.214 144 I CB -0.057 37.469 38.000 -0.790 0.000 1.018 144 I HN 0.240 nan 8.210 nan 0.000 0.439 145 F N 1.357 121.223 119.950 -0.140 0.000 2.594 145 F HA 0.530 5.030 4.527 -0.046 0.000 0.335 145 F C 0.999 176.792 175.800 -0.013 0.000 1.058 145 F CA -1.976 55.942 58.000 -0.135 0.000 0.981 145 F CB 1.172 40.018 39.000 -0.258 0.000 1.289 145 F HN -0.059 nan 8.300 nan 0.000 0.490 146 S N -1.151 114.665 115.700 0.192 0.000 2.580 146 S HA 0.093 4.539 4.470 -0.040 0.000 0.266 146 S C 1.276 176.014 174.600 0.230 0.000 1.354 146 S CA 0.111 58.394 58.200 0.138 0.000 1.008 146 S CB 0.518 63.758 63.200 0.067 0.000 0.898 146 S HN 0.816 nan 8.310 nan 0.000 0.555 147 T N -1.135 113.528 114.554 0.182 0.000 2.720 147 T HA -0.080 4.246 4.350 -0.040 0.000 0.268 147 T C 0.664 175.540 174.700 0.295 0.000 1.037 147 T CA 1.130 63.353 62.100 0.205 0.000 1.144 147 T CB -0.684 68.251 68.868 0.112 0.000 0.864 147 T HN 0.468 nan 8.240 nan 0.000 0.444 148 V N 1.663 121.700 119.914 0.205 0.000 2.459 148 V HA 0.606 4.702 4.120 -0.040 0.000 0.295 148 V C -0.338 175.821 176.094 0.109 0.000 1.029 148 V CA -0.981 61.435 62.300 0.193 0.000 0.874 148 V CB 1.838 33.731 31.823 0.116 0.000 0.985 148 V HN 0.264 nan 8.190 nan 0.000 0.438 149 V N 4.003 123.967 119.914 0.084 0.000 2.495 149 V HA 0.410 4.506 4.120 -0.040 0.000 0.298 149 V C -0.051 176.089 176.094 0.078 0.000 1.031 149 V CA -0.603 61.657 62.300 -0.067 0.000 0.871 149 V CB 1.861 33.436 31.823 -0.413 0.000 0.988 149 V HN 0.966 nan 8.190 nan 0.000 0.432 150 E N 3.335 123.595 120.200 0.099 0.000 2.197 150 E HA 0.674 5.000 4.350 -0.040 0.000 0.281 150 E C -0.497 176.209 176.600 0.177 0.000 0.995 150 E CA -0.551 55.933 56.400 0.140 0.000 0.808 150 E CB 1.465 31.223 29.700 0.097 0.000 1.093 150 E HN 0.828 nan 8.360 nan 0.000 0.394 151 A N 4.120 127.010 122.820 0.116 0.000 2.288 151 A HA 0.498 4.794 4.320 -0.040 0.000 0.320 151 A C -1.009 176.601 177.584 0.043 0.000 1.217 151 A CA -0.645 51.342 52.037 -0.083 0.000 0.840 151 A CB 1.259 20.105 19.000 -0.256 0.000 1.179 151 A HN 0.426 nan 8.150 nan 0.000 0.504 152 V N 3.066 122.966 119.914 -0.023 0.000 2.409 152 V HA 0.568 4.664 4.120 -0.040 0.000 0.291 152 V C 0.391 176.368 176.094 -0.195 0.000 1.020 152 V CA -0.171 62.098 62.300 -0.051 0.000 0.848 152 V CB 1.690 33.555 31.823 0.070 0.000 0.990 152 V HN 1.058 nan 8.190 nan 0.000 0.430 153 T N 1.805 116.236 114.554 -0.206 0.000 2.895 153 T HA 0.724 5.050 4.350 -0.040 0.000 0.283 153 T C -1.066 173.421 174.700 -0.355 0.000 1.014 153 T CA -0.554 61.437 62.100 -0.181 0.000 1.037 153 T CB 1.264 70.113 68.868 -0.032 0.000 1.006 153 T HN 0.346 nan 8.240 nan 0.000 0.468 154 Y N 1.638 121.924 120.300 -0.022 0.000 2.338 154 Y HA 0.537 5.063 4.550 -0.040 0.000 0.328 154 Y C 0.951 176.852 175.900 0.002 0.000 0.965 154 Y CA -0.770 57.326 58.100 -0.007 0.000 1.208 154 Y CB 1.749 40.198 38.460 -0.018 0.000 1.132 154 Y HN 1.043 nan 8.280 nan 0.000 0.469 155 T N -1.815 112.807 114.554 0.112 0.000 2.926 155 T HA 0.643 4.969 4.350 -0.040 0.000 0.289 155 T C 0.812 175.559 174.700 0.079 0.000 1.054 155 T CA -0.584 61.567 62.100 0.085 0.000 1.015 155 T CB 1.645 70.547 68.868 0.058 0.000 1.167 155 T HN 1.102 nan 8.240 nan 0.000 0.526 156 G N 0.161 109.001 108.800 0.067 0.000 2.198 156 G HA2 -0.221 3.715 3.960 -0.040 0.000 0.260 156 G HA3 -0.221 3.715 3.960 -0.040 0.000 0.260 156 G C 0.651 175.589 174.900 0.063 0.000 1.025 156 G CA 0.529 45.664 45.100 0.058 0.000 0.769 156 G HN 0.808 nan 8.290 nan 0.000 0.507 157 L N -0.679 120.589 121.223 0.075 0.000 2.072 157 L HA 0.247 4.563 4.340 -0.040 0.000 0.205 157 L C 2.403 179.312 176.870 0.064 0.000 1.079 157 L CA 1.162 56.048 54.840 0.076 0.000 0.752 157 L CB -0.864 41.250 42.059 0.092 0.000 0.906 157 L HN 0.527 nan 8.230 nan 0.000 0.436 158 A N 0.000 122.858 122.820 0.064 0.000 2.254 158 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 158 A CA 0.000 52.070 52.037 0.055 0.000 0.836 158 A CB 0.000 19.034 19.000 0.056 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486