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 1nrz_1_D DATA FIRST_RESID 2 DATA SEQUENCE MQITLARIDD RLIHGQVTTV WSKVANAQRI IICNDDVFND EVRRTLLRQA DATA SEQUENCE APPGMKVNVV SLEKAVAVYH NPQYQDETVF YLFTNPHDVL TMVRQGVQIA DATA SEQUENCE TLNIGGMAWR PGKKQLTKAV SLDPQDIQAF RELDKLGVKL DLRVVASDPS DATA SEQUENCE VNILDKINET AFC 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.236 176.300 -0.106 0.000 1.140 2 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 2 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 3 Q N 3.714 123.487 119.800 -0.045 0.000 2.360 3 Q HA 0.571 4.911 4.340 -0.000 0.000 0.254 3 Q C -1.355 174.633 176.000 -0.020 0.000 0.975 3 Q CA -0.374 55.422 55.803 -0.011 0.000 0.912 3 Q CB 0.935 29.668 28.738 -0.009 0.000 1.212 3 Q HN 0.658 nan 8.270 nan 0.000 0.452 4 I N 4.128 124.703 120.570 0.008 0.000 2.322 4 I HA 0.058 4.227 4.170 -0.000 0.000 0.292 4 I C 1.358 177.472 176.117 -0.004 0.000 1.060 4 I CA -0.067 61.205 61.300 -0.047 0.000 1.309 4 I CB 1.166 39.165 38.000 -0.001 0.000 1.415 4 I HN 0.729 nan 8.210 nan 0.000 0.492 5 T N 4.132 118.675 114.554 -0.018 0.000 3.057 5 T HA 0.291 4.640 4.350 -0.000 0.000 0.254 5 T C 0.386 175.074 174.700 -0.019 0.000 1.094 5 T CA 0.140 62.236 62.100 -0.007 0.000 1.088 5 T CB 0.433 69.296 68.868 -0.008 0.000 0.934 5 T HN 0.395 nan 8.240 nan 0.000 0.497 6 L N 0.554 121.763 121.223 -0.023 0.000 2.549 6 L HA 0.659 4.998 4.340 -0.000 0.000 0.259 6 L C -2.123 174.803 176.870 0.093 0.000 0.934 6 L CA -0.928 53.871 54.840 -0.068 0.000 0.865 6 L CB 2.064 43.901 42.059 -0.369 0.000 1.352 6 L HN 0.206 nan 8.230 nan 0.000 0.410 7 A N 4.755 127.658 122.820 0.139 0.000 2.357 7 A HA 0.776 5.096 4.320 -0.000 0.000 0.295 7 A C -1.113 176.612 177.584 0.234 0.000 1.121 7 A CA -0.594 51.653 52.037 0.351 0.000 0.742 7 A CB 1.511 20.763 19.000 0.420 0.000 1.181 7 A HN 0.737 nan 8.150 nan 0.000 0.454 8 R N 3.173 123.864 120.500 0.319 0.000 2.574 8 R HA 0.639 4.979 4.340 -0.000 0.000 0.288 8 R C -1.717 174.724 176.300 0.236 0.000 1.004 8 R CA -0.654 55.527 56.100 0.136 0.000 0.895 8 R CB 1.145 31.410 30.300 -0.059 0.000 1.191 8 R HN 0.634 nan 8.270 nan 0.000 0.444 9 I N 4.011 124.674 120.570 0.155 0.000 2.322 9 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 9 I C -0.566 175.615 176.117 0.107 0.000 1.060 9 I CA 0.110 61.510 61.300 0.166 0.000 1.309 9 I CB 1.088 39.172 38.000 0.139 0.000 1.415 9 I HN 0.562 nan 8.210 nan 0.000 0.492 10 D N 6.010 126.479 120.400 0.116 0.000 2.365 10 D HA 0.068 4.708 4.640 -0.000 0.000 0.235 10 D C 0.489 176.847 176.300 0.097 0.000 1.368 10 D CA -0.371 53.695 54.000 0.110 0.000 1.001 10 D CB 1.142 42.027 40.800 0.141 0.000 1.364 10 D HN 0.381 nan 8.370 nan 0.000 0.577 11 D N 1.792 122.234 120.400 0.070 0.000 2.220 11 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 11 D C 1.288 177.602 176.300 0.023 0.000 1.001 11 D CA 0.976 55.002 54.000 0.043 0.000 0.875 11 D CB 0.386 41.203 40.800 0.027 0.000 0.921 11 D HN 0.459 nan 8.370 nan 0.000 0.454 12 R N -0.607 119.894 120.500 0.002 0.000 2.317 12 R HA 0.171 4.511 4.340 -0.000 0.000 0.208 12 R C 1.236 177.618 176.300 0.137 0.000 0.914 12 R CA -0.221 55.861 56.100 -0.030 0.000 1.060 12 R CB 0.558 30.640 30.300 -0.363 0.000 1.015 12 R HN 0.132 nan 8.270 nan 0.000 0.498 13 L N -0.330 120.982 121.223 0.148 0.000 5.154 13 L HA -0.363 3.977 4.340 -0.000 0.000 0.053 13 L C 0.330 177.289 176.870 0.149 0.000 3.137 13 L CA 1.287 56.188 54.840 0.102 0.000 1.466 13 L CB -0.963 41.115 42.059 0.030 0.000 2.980 13 L HN 0.119 nan 8.230 nan 0.000 0.938 14 I N 1.545 122.165 120.570 0.084 0.000 2.304 14 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 14 I C -0.355 175.843 176.117 0.134 0.000 1.018 14 I CA -0.024 61.305 61.300 0.048 0.000 1.260 14 I CB 0.674 38.667 38.000 -0.010 0.000 1.390 14 I HN 0.437 nan 8.210 nan 0.000 0.475 15 H N 4.112 123.215 119.070 0.055 0.000 2.808 15 H HA 0.640 5.195 4.556 -0.000 0.000 0.268 15 H C 0.156 175.526 175.328 0.069 0.000 1.306 15 H CA -0.374 55.708 56.048 0.056 0.000 1.565 15 H CB 0.447 30.244 29.762 0.058 0.000 1.632 15 H HN 0.787 nan 8.280 nan 0.000 0.525 16 G N 2.053 110.873 108.800 0.034 0.000 2.564 16 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.273 16 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.273 16 G C 0.890 175.781 174.900 -0.016 0.000 1.242 16 G CA 0.471 45.584 45.100 0.022 0.000 0.951 16 G HN 0.660 nan 8.290 nan 0.000 0.564 17 Q N -0.713 119.090 119.800 0.004 0.000 2.135 17 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 17 Q C 2.927 178.920 176.000 -0.012 0.000 0.981 17 Q CA 1.974 57.776 55.803 -0.001 0.000 0.856 17 Q CB -0.281 28.459 28.738 0.004 0.000 0.902 17 Q HN 0.489 nan 8.270 nan 0.000 0.425 18 V N 0.622 120.521 119.914 -0.026 0.000 2.287 18 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 18 V C 2.153 178.312 176.094 0.109 0.000 1.053 18 V CA 2.252 64.561 62.300 0.014 0.000 1.027 18 V CB -0.826 31.018 31.823 0.035 0.000 0.646 18 V HN 0.439 nan 8.190 nan 0.000 0.447 19 T N -0.843 113.706 114.554 -0.008 0.000 2.821 19 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 19 T C 1.946 176.776 174.700 0.216 0.000 1.046 19 T CA 1.879 64.069 62.100 0.151 0.000 1.139 19 T CB -0.323 68.545 68.868 0.000 0.000 0.871 19 T HN 0.528 nan 8.240 nan 0.000 0.454 20 T N 1.826 116.438 114.554 0.098 0.000 2.777 20 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 20 T C 2.184 176.926 174.700 0.070 0.000 1.040 20 T CA 0.787 62.938 62.100 0.085 0.000 1.141 20 T CB -0.430 68.460 68.868 0.036 0.000 0.868 20 T HN 0.151 nan 8.240 nan 0.000 0.444 21 V N -0.235 119.686 119.914 0.012 0.000 2.295 21 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 21 V C 2.061 178.097 176.094 -0.097 0.000 1.049 21 V CA 1.422 63.666 62.300 -0.093 0.000 1.024 21 V CB -0.719 30.979 31.823 -0.208 0.000 0.648 21 V HN 0.605 nan 8.190 nan 0.000 0.447 22 W N -0.062 121.236 121.300 -0.003 0.000 2.342 22 W HA -0.204 4.456 4.660 0.000 0.000 0.297 22 W C 3.034 179.473 176.519 -0.134 0.000 1.213 22 W CA 1.555 58.853 57.345 -0.078 0.000 1.251 22 W CB -0.428 29.013 29.460 -0.031 0.000 1.136 22 W HN 0.155 nan 8.180 nan 0.000 0.526 23 S N 0.339 116.225 115.700 0.310 0.000 2.368 23 S HA -0.241 4.228 4.470 -0.000 0.000 0.225 23 S C 1.926 176.594 174.600 0.114 0.000 1.030 23 S CA 1.758 60.131 58.200 0.288 0.000 0.999 23 S CB -0.348 63.040 63.200 0.312 0.000 0.844 23 S HN 0.267 nan 8.310 nan 0.000 0.459 24 K N 0.283 120.719 120.400 0.060 0.000 2.097 24 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 24 K C 1.868 178.458 176.600 -0.016 0.000 1.050 24 K CA 1.352 57.645 56.287 0.011 0.000 0.938 24 K CB -0.174 32.316 32.500 -0.017 0.000 0.718 24 K HN 0.285 nan 8.250 nan 0.000 0.442 25 V N 1.106 120.996 119.914 -0.039 0.000 2.358 25 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 25 V C 2.356 178.436 176.094 -0.024 0.000 1.047 25 V CA 1.979 64.250 62.300 -0.047 0.000 1.035 25 V CB -0.545 31.240 31.823 -0.064 0.000 0.658 25 V HN 0.480 nan 8.190 nan 0.000 0.452 26 A N -0.574 122.217 122.820 -0.047 0.000 1.969 26 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 26 A C 1.404 178.984 177.584 -0.007 0.000 1.169 26 A CA 1.065 53.059 52.037 -0.072 0.000 0.635 26 A CB -0.718 18.170 19.000 -0.187 0.000 0.810 26 A HN 0.747 nan 8.150 nan 0.000 0.445 27 N N -1.352 117.357 118.700 0.016 0.000 2.705 27 N HA -0.177 4.563 4.740 -0.000 0.000 0.255 27 N C -0.043 175.486 175.510 0.032 0.000 1.008 27 N CA 0.033 53.097 53.050 0.023 0.000 0.742 27 N CB -0.917 37.575 38.487 0.009 0.000 0.906 27 N HN 0.709 nan 8.380 nan 0.000 0.541 28 A N 0.551 123.406 122.820 0.058 0.000 2.288 28 A HA 0.434 4.754 4.320 -0.000 0.000 0.328 28 A C 0.843 178.460 177.584 0.055 0.000 1.123 28 A CA -0.428 51.645 52.037 0.059 0.000 0.861 28 A CB 1.143 20.203 19.000 0.099 0.000 1.272 28 A HN 0.535 nan 8.150 nan 0.000 0.490 29 Q N -0.770 119.052 119.800 0.035 0.000 2.339 29 Q HA 0.126 4.465 4.340 -0.000 0.000 0.205 29 Q C 0.640 176.652 176.000 0.020 0.000 0.925 29 Q CA 0.752 56.572 55.803 0.027 0.000 0.898 29 Q CB 0.399 29.150 28.738 0.021 0.000 1.013 29 Q HN 0.593 nan 8.270 nan 0.000 0.504 30 R N 0.388 120.895 120.500 0.012 0.000 2.621 30 R HA 0.451 4.790 4.340 -0.000 0.000 0.284 30 R C -1.604 174.682 176.300 -0.024 0.000 0.998 30 R CA -0.423 55.667 56.100 -0.018 0.000 0.895 30 R CB 1.333 31.602 30.300 -0.051 0.000 1.195 30 R HN -0.014 nan 8.270 nan 0.000 0.450 31 I N 5.720 126.247 120.570 -0.072 0.000 2.321 31 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 31 I C -0.218 175.812 176.117 -0.146 0.000 0.998 31 I CA -0.577 60.613 61.300 -0.183 0.000 1.227 31 I CB 1.481 39.289 38.000 -0.320 0.000 1.368 31 I HN 0.455 nan 8.210 nan 0.000 0.466 32 I N 7.551 128.055 120.570 -0.109 0.000 2.382 32 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 32 I C -0.206 175.856 176.117 -0.093 0.000 1.007 32 I CA -0.490 60.789 61.300 -0.035 0.000 1.142 32 I CB 1.461 39.521 38.000 0.100 0.000 1.289 32 I HN 0.398 nan 8.210 nan 0.000 0.453 33 I N 5.804 126.296 120.570 -0.130 0.000 2.337 33 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 33 I C -0.299 175.712 176.117 -0.175 0.000 1.046 33 I CA -0.165 61.028 61.300 -0.179 0.000 1.324 33 I CB 0.711 38.642 38.000 -0.116 0.000 1.409 33 I HN 0.576 nan 8.210 nan 0.000 0.494 34 C N 6.467 125.563 119.300 -0.340 0.000 2.203 34 C HA 0.443 4.903 4.460 -0.000 0.000 0.325 34 C C 0.241 175.157 174.990 -0.124 0.000 1.156 34 C CA -0.558 58.290 59.018 -0.282 0.000 1.597 34 C CB -1.275 26.157 27.740 -0.512 0.000 2.148 34 C HN 0.747 nan 8.230 nan 0.000 0.472 35 N N 1.970 120.647 118.700 -0.039 0.000 2.777 35 N HA 0.048 4.788 4.740 -0.000 0.000 0.260 35 N C -0.223 175.314 175.510 0.045 0.000 1.113 35 N CA -0.243 52.815 53.050 0.014 0.000 0.996 35 N CB 1.356 39.856 38.487 0.022 0.000 1.584 35 N HN 0.423 nan 8.380 nan 0.000 0.573 36 D N 1.405 121.818 120.400 0.021 0.000 2.104 36 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 36 D C 0.915 177.275 176.300 0.099 0.000 0.994 36 D CA 1.443 55.461 54.000 0.030 0.000 0.830 36 D CB 0.308 41.105 40.800 -0.006 0.000 0.959 36 D HN 0.586 nan 8.370 nan 0.000 0.452 37 D N 0.085 120.523 120.400 0.064 0.000 2.117 37 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 37 D C 2.293 178.634 176.300 0.068 0.000 0.982 37 D CA 0.480 54.515 54.000 0.059 0.000 0.828 37 D CB -0.057 40.760 40.800 0.029 0.000 0.967 37 D HN 0.089 nan 8.370 nan 0.000 0.464 38 V N 1.225 121.179 119.914 0.067 0.000 2.343 38 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 38 V C 2.214 178.346 176.094 0.064 0.000 1.051 38 V CA 1.193 63.521 62.300 0.047 0.000 1.036 38 V CB -0.647 31.195 31.823 0.033 0.000 0.654 38 V HN 0.084 nan 8.190 nan 0.000 0.451 39 F N 1.686 121.621 119.950 -0.026 0.000 2.202 39 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 39 F C 2.058 177.847 175.800 -0.017 0.000 1.082 39 F CA 1.673 59.659 58.000 -0.024 0.000 1.313 39 F CB -0.111 38.874 39.000 -0.024 0.000 1.024 39 F HN 0.223 nan 8.300 nan 0.000 0.495 40 N N -0.028 118.759 118.700 0.144 0.000 2.398 40 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 40 N C -0.453 175.045 175.510 -0.021 0.000 1.122 40 N CA 0.398 53.487 53.050 0.065 0.000 0.866 40 N CB -0.290 38.270 38.487 0.121 0.000 0.970 40 N HN 0.292 nan 8.380 nan 0.000 0.462 41 D N 0.675 121.050 120.400 -0.042 0.000 2.412 41 D HA 0.121 4.761 4.640 -0.000 0.000 0.224 41 D C 0.461 176.712 176.300 -0.081 0.000 1.093 41 D CA -0.206 53.766 54.000 -0.046 0.000 0.850 41 D CB 1.292 42.078 40.800 -0.023 0.000 1.046 41 D HN -0.071 nan 8.370 nan 0.000 0.507 42 E N 1.816 121.968 120.200 -0.081 0.000 2.031 42 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 42 E C 2.053 178.612 176.600 -0.070 0.000 0.994 42 E CA 0.969 57.314 56.400 -0.091 0.000 0.800 42 E CB 0.012 29.669 29.700 -0.072 0.000 0.752 42 E HN 0.315 nan 8.360 nan 0.000 0.447 43 V N 0.779 120.664 119.914 -0.048 0.000 2.255 43 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 43 V C 2.430 178.503 176.094 -0.035 0.000 1.051 43 V CA 2.193 64.472 62.300 -0.035 0.000 1.018 43 V CB -0.492 31.317 31.823 -0.024 0.000 0.641 43 V HN 0.171 nan 8.190 nan 0.000 0.445 44 R N -0.094 120.386 120.500 -0.034 0.000 2.083 44 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 44 R C 2.557 178.833 176.300 -0.041 0.000 1.137 44 R CA 2.040 58.123 56.100 -0.028 0.000 0.951 44 R CB -0.347 29.940 30.300 -0.021 0.000 0.851 44 R HN 0.387 nan 8.270 nan 0.000 0.434 45 R N -0.644 119.817 120.500 -0.064 0.000 2.105 45 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 45 R C 1.738 177.995 176.300 -0.072 0.000 1.135 45 R CA 2.064 58.112 56.100 -0.086 0.000 0.967 45 R CB -0.181 30.027 30.300 -0.154 0.000 0.861 45 R HN 0.274 nan 8.270 nan 0.000 0.442 46 T N 1.081 115.598 114.554 -0.063 0.000 2.770 46 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 46 T C 1.640 176.319 174.700 -0.034 0.000 1.039 46 T CA 0.917 62.987 62.100 -0.049 0.000 1.142 46 T CB -0.129 68.713 68.868 -0.043 0.000 0.868 46 T HN 0.045 nan 8.240 nan 0.000 0.435 47 L N 0.961 122.168 121.223 -0.027 0.000 2.013 47 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 47 L C 2.361 179.221 176.870 -0.017 0.000 1.073 47 L CA 1.553 56.383 54.840 -0.016 0.000 0.753 47 L CB -1.000 41.054 42.059 -0.009 0.000 0.890 47 L HN 0.267 nan 8.230 nan 0.000 0.432 48 L N -0.996 120.212 121.223 -0.024 0.000 2.012 48 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 48 L C 2.749 179.599 176.870 -0.033 0.000 1.073 48 L CA 1.753 56.576 54.840 -0.029 0.000 0.748 48 L CB -0.582 41.454 42.059 -0.038 0.000 0.891 48 L HN 0.349 nan 8.230 nan 0.000 0.431 49 R N 0.879 121.357 120.500 -0.036 0.000 2.083 49 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 49 R C 2.033 178.319 176.300 -0.023 0.000 1.137 49 R CA 1.709 57.790 56.100 -0.033 0.000 0.951 49 R CB -0.915 29.364 30.300 -0.035 0.000 0.851 49 R HN 0.523 nan 8.270 nan 0.000 0.434 50 Q N 0.492 120.280 119.800 -0.019 0.000 2.369 50 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 50 Q C 1.633 177.628 176.000 -0.008 0.000 0.963 50 Q CA 0.965 56.761 55.803 -0.012 0.000 0.894 50 Q CB 0.099 28.831 28.738 -0.010 0.000 0.965 50 Q HN 0.475 nan 8.270 nan 0.000 0.475 51 A N 1.182 123.997 122.820 -0.009 0.000 2.251 51 A HA 0.467 4.787 4.320 -0.000 0.000 0.209 51 A C 1.034 178.613 177.584 -0.007 0.000 1.187 51 A CA 0.132 52.167 52.037 -0.003 0.000 0.823 51 A CB -0.202 18.799 19.000 0.002 0.000 0.846 51 A HN 0.392 nan 8.150 nan 0.000 0.486 52 A N 1.630 124.442 122.820 -0.014 0.000 2.561 52 A HA 0.410 4.730 4.320 -0.000 0.000 0.251 52 A C -2.162 175.422 177.584 -0.001 0.000 1.062 52 A CA -0.619 51.409 52.037 -0.015 0.000 0.761 52 A CB -0.569 18.422 19.000 -0.015 0.000 0.986 52 A HN 0.298 nan 8.150 nan 0.000 0.510 53 P HA 0.173 nan 4.420 nan 0.000 0.266 53 P C -2.419 174.893 177.300 0.020 0.000 1.195 53 P CA -0.673 62.440 63.100 0.022 0.000 0.768 53 P CB -0.243 31.485 31.700 0.046 0.000 0.838 54 P HA -0.025 nan 4.420 nan 0.000 0.261 54 P C 1.073 178.385 177.300 0.020 0.000 1.173 54 P CA 1.680 64.789 63.100 0.016 0.000 0.760 54 P CB -0.058 31.650 31.700 0.014 0.000 0.783 55 G N 1.771 110.581 108.800 0.017 0.000 2.199 55 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.254 55 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.254 55 G C 0.066 174.979 174.900 0.022 0.000 0.982 55 G CA -0.294 44.817 45.100 0.019 0.000 0.632 55 G HN 0.421 nan 8.290 nan 0.000 0.529 56 M N 0.512 120.125 119.600 0.022 0.000 2.404 56 M HA 0.496 4.976 4.480 -0.000 0.000 0.338 56 M C 0.407 176.710 176.300 0.004 0.000 1.150 56 M CA -0.607 54.706 55.300 0.020 0.000 1.016 56 M CB 1.575 34.193 32.600 0.029 0.000 1.672 56 M HN 0.100 nan 8.290 nan 0.000 0.448 57 K N 1.088 121.487 120.400 -0.001 0.000 2.118 57 K HA 0.709 5.029 4.320 -0.000 0.000 0.267 57 K C -0.968 175.613 176.600 -0.032 0.000 0.991 57 K CA -0.648 55.631 56.287 -0.013 0.000 0.916 57 K CB 1.582 34.075 32.500 -0.011 0.000 1.041 57 K HN 0.391 nan 8.250 nan 0.000 0.455 58 V N 2.478 122.368 119.914 -0.039 0.000 2.577 58 V HA 0.276 4.396 4.120 -0.000 0.000 0.303 58 V C -1.166 174.899 176.094 -0.048 0.000 1.042 58 V CA -0.995 61.270 62.300 -0.058 0.000 0.872 58 V CB 1.824 33.610 31.823 -0.062 0.000 0.998 58 V HN 0.807 nan 8.190 nan 0.000 0.423 59 N N 2.381 121.050 118.700 -0.052 0.000 2.295 59 N HA 0.676 5.415 4.740 -0.000 0.000 0.293 59 N C -1.198 174.306 175.510 -0.011 0.000 1.040 59 N CA -0.502 52.533 53.050 -0.026 0.000 0.840 59 N CB 2.602 41.072 38.487 -0.029 0.000 1.468 59 N HN 0.406 nan 8.380 nan 0.000 0.478 60 V N 2.267 122.198 119.914 0.029 0.000 2.370 60 V HA 0.619 4.738 4.120 -0.000 0.000 0.283 60 V C -0.075 176.180 176.094 0.270 0.000 1.023 60 V CA -0.654 61.693 62.300 0.079 0.000 0.857 60 V CB 0.984 32.827 31.823 0.034 0.000 0.985 60 V HN 0.518 nan 8.190 nan 0.000 0.443 61 V N 2.331 122.365 119.914 0.200 0.000 3.102 61 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 61 V C 0.078 176.122 176.094 -0.082 0.000 1.135 61 V CA -0.578 61.795 62.300 0.121 0.000 1.022 61 V CB 2.204 34.023 31.823 -0.008 0.000 1.056 61 V HN 0.856 nan 8.190 nan 0.000 0.436 62 S N 2.063 117.500 115.700 -0.439 0.000 2.614 62 S HA 0.372 4.842 4.470 -0.000 0.000 0.265 62 S C 0.850 175.337 174.600 -0.187 0.000 1.303 62 S CA -0.414 57.577 58.200 -0.348 0.000 1.000 62 S CB 0.912 63.803 63.200 -0.515 0.000 0.935 62 S HN 0.817 nan 8.310 nan 0.000 0.551 63 L N 1.123 122.273 121.223 -0.122 0.000 2.083 63 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 63 L C 2.706 179.533 176.870 -0.070 0.000 1.083 63 L CA 1.717 56.511 54.840 -0.077 0.000 0.752 63 L CB -1.535 40.497 42.059 -0.046 0.000 0.899 63 L HN 0.865 nan 8.230 nan 0.000 0.433 64 E N -0.559 119.587 120.200 -0.090 0.000 2.058 64 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 64 E C 2.212 178.784 176.600 -0.047 0.000 0.997 64 E CA 1.569 57.930 56.400 -0.065 0.000 0.801 64 E CB -0.029 29.621 29.700 -0.085 0.000 0.746 64 E HN 0.355 nan 8.360 nan 0.000 0.450 65 K N 0.343 120.683 120.400 -0.099 0.000 2.097 65 K HA -0.099 4.220 4.320 -0.000 0.000 0.205 65 K C 1.996 178.599 176.600 0.005 0.000 1.050 65 K CA 1.032 57.283 56.287 -0.060 0.000 0.938 65 K CB -0.069 32.350 32.500 -0.134 0.000 0.718 65 K HN 0.087 nan 8.250 nan 0.000 0.442 66 A N 0.612 123.422 122.820 -0.017 0.000 1.883 66 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 66 A C 2.235 179.892 177.584 0.122 0.000 1.186 66 A CA 1.934 53.990 52.037 0.031 0.000 0.624 66 A CB -0.827 18.133 19.000 -0.066 0.000 0.822 66 A HN 0.167 nan 8.150 nan 0.000 0.444 67 V N -0.261 119.714 119.914 0.100 0.000 2.343 67 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 67 V C 3.037 179.339 176.094 0.347 0.000 1.051 67 V CA 1.898 64.323 62.300 0.207 0.000 1.036 67 V CB -1.252 30.656 31.823 0.141 0.000 0.654 67 V HN 0.639 nan 8.190 nan 0.000 0.451 68 A N -0.190 122.755 122.820 0.208 0.000 1.877 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 68 A C 2.379 180.108 177.584 0.242 0.000 1.186 68 A CA 2.110 54.267 52.037 0.199 0.000 0.620 68 A CB -0.696 18.368 19.000 0.106 0.000 0.822 68 A HN 0.329 nan 8.150 nan 0.000 0.443 69 V N -1.443 118.596 119.914 0.208 0.000 2.427 69 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 69 V C 2.332 178.578 176.094 0.253 0.000 1.051 69 V CA 1.905 64.337 62.300 0.220 0.000 1.048 69 V CB -1.025 30.836 31.823 0.065 0.000 0.666 69 V HN 0.707 nan 8.190 nan 0.000 0.456 70 Y N 1.266 121.634 120.300 0.113 0.000 2.207 70 Y HA -0.292 4.258 4.550 -0.001 0.000 0.287 70 Y C 2.331 178.201 175.900 -0.050 0.000 1.156 70 Y CA 2.245 60.362 58.100 0.029 0.000 1.182 70 Y CB -0.287 38.164 38.460 -0.016 0.000 0.979 70 Y HN 0.434 nan 8.280 nan 0.000 0.521 71 H N -1.022 118.171 119.070 0.206 0.000 2.539 71 H HA 0.099 4.655 4.556 -0.000 0.000 0.267 71 H C 0.042 175.401 175.328 0.052 0.000 0.982 71 H CA 0.158 56.265 56.048 0.099 0.000 1.146 71 H CB -0.205 29.651 29.762 0.157 0.000 1.382 71 H HN 0.071 nan 8.280 nan 0.000 0.577 72 N N 1.470 120.270 118.700 0.166 0.000 2.408 72 N HA 0.026 4.766 4.740 -0.000 0.000 0.257 72 N C -1.915 173.601 175.510 0.011 0.000 1.064 72 N CA -2.200 50.915 53.050 0.109 0.000 0.952 72 N CB 1.306 39.900 38.487 0.178 0.000 1.093 72 N HN -0.017 nan 8.380 nan 0.000 0.490 73 P HA -0.171 nan 4.420 nan 0.000 0.220 73 P C 1.091 178.308 177.300 -0.138 0.000 1.144 73 P CA 0.995 64.054 63.100 -0.069 0.000 0.800 73 P CB 0.290 31.959 31.700 -0.050 0.000 0.772 74 Q N -0.972 118.672 119.800 -0.261 0.000 2.181 74 Q HA -0.180 4.159 4.340 -0.000 0.000 0.205 74 Q C 0.437 176.142 176.000 -0.492 0.000 0.980 74 Q CA 1.360 56.889 55.803 -0.457 0.000 0.862 74 Q CB -0.243 28.051 28.738 -0.740 0.000 0.905 74 Q HN 0.357 nan 8.270 nan 0.000 0.429 75 Y N -0.290 119.990 120.300 -0.034 0.000 2.751 75 Y HA 0.151 4.701 4.550 -0.001 0.000 0.289 75 Y C 1.639 177.490 175.900 -0.082 0.000 1.110 75 Y CA -0.395 57.677 58.100 -0.046 0.000 1.251 75 Y CB 0.159 38.597 38.460 -0.036 0.000 1.178 75 Y HN 0.195 nan 8.280 nan 0.000 0.540 76 Q N 1.110 120.906 119.800 -0.006 0.000 2.045 76 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 76 Q C 0.625 176.603 176.000 -0.036 0.000 0.991 76 Q CA 2.367 58.141 55.803 -0.048 0.000 0.851 76 Q CB 0.112 28.818 28.738 -0.052 0.000 0.911 76 Q HN 0.361 nan 8.270 nan 0.000 0.418 77 D N 0.388 120.782 120.400 -0.011 0.000 2.340 77 D HA 0.033 4.673 4.640 -0.000 0.000 0.217 77 D C -0.504 175.801 176.300 0.010 0.000 1.081 77 D CA 0.080 54.076 54.000 -0.006 0.000 0.842 77 D CB 0.018 40.816 40.800 -0.004 0.000 0.934 77 D HN 0.427 nan 8.370 nan 0.000 0.511 78 E N 1.561 121.780 120.200 0.032 0.000 2.376 78 E HA 0.079 4.429 4.350 -0.000 0.000 0.266 78 E C -0.175 176.425 176.600 -0.001 0.000 1.009 78 E CA -0.127 56.295 56.400 0.037 0.000 0.902 78 E CB 0.622 30.374 29.700 0.086 0.000 0.972 78 E HN -0.003 nan 8.360 nan 0.000 0.439 79 T N 0.781 115.334 114.554 -0.002 0.000 2.845 79 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 79 T C -0.168 174.517 174.700 -0.026 0.000 0.980 79 T CA -0.888 61.204 62.100 -0.012 0.000 1.071 79 T CB 1.316 70.186 68.868 0.003 0.000 0.941 79 T HN 0.152 nan 8.240 nan 0.000 0.487 80 V N 3.840 123.717 119.914 -0.061 0.000 2.789 80 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 80 V C -1.104 174.966 176.094 -0.039 0.000 1.073 80 V CA -1.074 61.163 62.300 -0.105 0.000 0.921 80 V CB 1.987 33.634 31.823 -0.294 0.000 1.009 80 V HN 0.914 nan 8.190 nan 0.000 0.426 81 F N 5.208 125.069 119.950 -0.150 0.000 2.325 81 F HA 0.550 5.076 4.527 -0.001 0.000 0.369 81 F C -0.718 175.044 175.800 -0.062 0.000 1.095 81 F CA -1.867 56.088 58.000 -0.076 0.000 1.082 81 F CB 0.240 39.233 39.000 -0.012 0.000 1.289 81 F HN 0.469 nan 8.300 nan 0.000 0.462 82 Y N 5.780 126.257 120.300 0.294 0.000 2.309 82 Y HA 0.406 4.955 4.550 -0.000 0.000 0.327 82 Y C -0.079 175.755 175.900 -0.109 0.000 1.172 82 Y CA -0.721 57.347 58.100 -0.053 0.000 1.280 82 Y CB 1.310 39.730 38.460 -0.066 0.000 1.234 82 Y HN 0.381 nan 8.280 nan 0.000 0.512 83 L N 4.484 125.564 121.223 -0.239 0.000 2.362 83 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 83 L C -1.149 175.459 176.870 -0.437 0.000 0.998 83 L CA -0.503 54.207 54.840 -0.216 0.000 0.820 83 L CB 1.238 43.154 42.059 -0.239 0.000 1.270 83 L HN 0.529 nan 8.230 nan 0.000 0.415 84 F N -0.681 119.273 119.950 0.006 0.000 2.598 84 F HA 0.395 4.922 4.527 -0.000 0.000 0.327 84 F C 1.136 176.931 175.800 -0.008 0.000 1.057 84 F CA -0.573 57.412 58.000 -0.025 0.000 0.957 84 F CB 2.069 41.041 39.000 -0.047 0.000 1.278 84 F HN 0.470 nan 8.300 nan 0.000 0.484 85 T N -2.780 111.891 114.554 0.195 0.000 3.001 85 T HA 0.295 4.645 4.350 -0.000 0.000 0.251 85 T C -0.235 174.517 174.700 0.087 0.000 1.040 85 T CA 0.228 62.394 62.100 0.111 0.000 0.985 85 T CB -0.730 68.179 68.868 0.069 0.000 1.011 85 T HN 0.697 nan 8.240 nan 0.000 0.509 86 N N -0.500 118.244 118.700 0.074 0.000 2.961 86 N HA 0.438 5.177 4.740 -0.000 0.000 0.245 86 N C -2.957 172.441 175.510 -0.187 0.000 1.404 86 N CA -1.613 51.421 53.050 -0.026 0.000 0.880 86 N CB 0.895 39.406 38.487 0.041 0.000 1.461 86 N HN -0.286 nan 8.380 nan 0.000 0.510 87 P HA 0.009 nan 4.420 nan 0.000 0.231 87 P C 0.339 177.287 177.300 -0.586 0.000 1.168 87 P CA 1.196 63.889 63.100 -0.677 0.000 0.779 87 P CB -0.003 30.901 31.700 -1.327 0.000 0.844 88 H N 0.019 118.911 119.070 -0.298 0.000 2.353 88 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 88 H C 1.599 176.813 175.328 -0.190 0.000 1.090 88 H CA 1.722 57.639 56.048 -0.217 0.000 1.327 88 H CB -0.540 29.128 29.762 -0.156 0.000 1.383 88 H HN 0.086 nan 8.280 nan 0.000 0.508 89 D N -0.054 120.313 120.400 -0.056 0.000 2.178 89 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 89 D C 2.229 178.407 176.300 -0.203 0.000 0.974 89 D CA 0.631 54.604 54.000 -0.045 0.000 0.841 89 D CB -0.230 40.628 40.800 0.096 0.000 0.953 89 D HN 0.184 nan 8.370 nan 0.000 0.478 90 V N 1.007 120.620 119.914 -0.502 0.000 2.307 90 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 90 V C 2.440 178.311 176.094 -0.371 0.000 1.045 90 V CA 0.961 62.812 62.300 -0.750 0.000 1.024 90 V CB -0.461 30.828 31.823 -0.891 0.000 0.651 90 V HN 0.142 nan 8.190 nan 0.000 0.449 91 L N 0.188 121.237 121.223 -0.290 0.000 2.042 91 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 91 L C 2.458 179.252 176.870 -0.126 0.000 1.076 91 L CA 2.492 57.221 54.840 -0.186 0.000 0.749 91 L CB -1.116 40.841 42.059 -0.170 0.000 0.893 91 L HN 0.350 nan 8.230 nan 0.000 0.432 92 T N -0.448 114.042 114.554 -0.108 0.000 2.684 92 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 92 T C 1.877 176.537 174.700 -0.067 0.000 1.036 92 T CA 2.283 64.342 62.100 -0.068 0.000 1.148 92 T CB -0.228 68.611 68.868 -0.049 0.000 0.863 92 T HN 0.339 nan 8.240 nan 0.000 0.436 93 M N 0.186 119.732 119.600 -0.090 0.000 2.200 93 M HA -0.017 4.462 4.480 -0.000 0.000 0.265 93 M C 2.436 178.678 176.300 -0.096 0.000 1.066 93 M CA 0.902 56.149 55.300 -0.087 0.000 1.127 93 M CB -0.319 32.217 32.600 -0.107 0.000 1.379 93 M HN 0.067 nan 8.290 nan 0.000 0.420 94 V N 0.544 120.392 119.914 -0.111 0.000 2.407 94 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 94 V C 2.183 178.248 176.094 -0.048 0.000 1.055 94 V CA 1.764 64.012 62.300 -0.087 0.000 1.049 94 V CB -0.711 31.058 31.823 -0.089 0.000 0.662 94 V HN 0.437 nan 8.190 nan 0.000 0.455 95 R N -0.297 120.176 120.500 -0.045 0.000 2.237 95 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 95 R C 1.596 177.893 176.300 -0.005 0.000 1.080 95 R CA 0.729 56.815 56.100 -0.023 0.000 0.995 95 R CB -0.114 30.168 30.300 -0.029 0.000 0.875 95 R HN 0.607 nan 8.270 nan 0.000 0.462 96 Q N -0.700 119.101 119.800 0.002 0.000 2.201 96 Q HA 0.179 4.519 4.340 -0.000 0.000 0.217 96 Q C 0.464 176.538 176.000 0.124 0.000 0.860 96 Q CA 0.266 56.091 55.803 0.037 0.000 0.984 96 Q CB 1.512 30.269 28.738 0.032 0.000 1.095 96 Q HN 0.478 nan 8.270 nan 0.000 0.477 97 G N 0.074 108.930 108.800 0.094 0.000 2.194 97 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 97 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 97 G C 0.210 175.116 174.900 0.011 0.000 0.987 97 G CA -0.213 44.987 45.100 0.167 0.000 0.635 97 G HN 0.236 nan 8.290 nan 0.000 0.520 98 V N 2.332 122.112 119.914 -0.224 0.000 2.421 98 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 98 V C 0.881 176.819 176.094 -0.261 0.000 1.031 98 V CA 0.424 62.322 62.300 -0.670 0.000 1.032 98 V CB 1.039 32.517 31.823 -0.576 0.000 1.009 98 V HN 0.459 nan 8.190 nan 0.000 0.477 99 Q N 5.275 125.008 119.800 -0.111 0.000 2.344 99 Q HA 0.439 4.779 4.340 -0.000 0.000 0.253 99 Q C -0.612 175.435 176.000 0.078 0.000 1.050 99 Q CA 0.179 56.013 55.803 0.052 0.000 0.912 99 Q CB 0.855 29.678 28.738 0.142 0.000 1.258 99 Q HN 0.670 nan 8.270 nan 0.000 0.443 100 I N 1.947 122.550 120.570 0.055 0.000 2.437 100 I HA 0.213 4.382 4.170 -0.000 0.000 0.279 100 I C 0.616 176.764 176.117 0.053 0.000 1.028 100 I CA -0.268 61.081 61.300 0.081 0.000 1.142 100 I CB 1.527 39.577 38.000 0.082 0.000 1.266 100 I HN 0.687 nan 8.210 nan 0.000 0.461 101 A N 4.116 126.971 122.820 0.057 0.000 1.897 101 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 101 A C 1.168 178.773 177.584 0.034 0.000 1.181 101 A CA 1.631 53.693 52.037 0.042 0.000 0.620 101 A CB -0.012 19.013 19.000 0.041 0.000 0.821 101 A HN 0.602 nan 8.150 nan 0.000 0.443 102 T N -1.944 112.634 114.554 0.040 0.000 2.912 102 T HA 0.543 4.892 4.350 -0.000 0.000 0.299 102 T C -1.176 173.547 174.700 0.038 0.000 1.052 102 T CA -0.616 61.503 62.100 0.032 0.000 0.996 102 T CB 1.170 70.055 68.868 0.027 0.000 1.070 102 T HN 0.206 nan 8.240 nan 0.000 0.465 103 L N 4.979 126.218 121.223 0.026 0.000 2.298 103 L HA 0.501 4.840 4.340 -0.000 0.000 0.284 103 L C 0.108 176.982 176.870 0.007 0.000 1.013 103 L CA -0.786 54.072 54.840 0.029 0.000 0.824 103 L CB 1.186 43.259 42.059 0.024 0.000 1.221 103 L HN 0.849 nan 8.230 nan 0.000 0.418 104 N N 5.794 124.480 118.700 -0.024 0.000 2.488 104 N HA 0.178 4.917 4.740 -0.000 0.000 0.274 104 N C -1.033 174.438 175.510 -0.065 0.000 1.111 104 N CA -0.515 52.480 53.050 -0.092 0.000 0.974 104 N CB 1.014 39.334 38.487 -0.278 0.000 1.089 104 N HN 0.405 nan 8.380 nan 0.000 0.465 105 I N 3.469 124.011 120.570 -0.047 0.000 2.355 105 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 105 I C 1.226 177.337 176.117 -0.009 0.000 0.999 105 I CA -0.428 60.869 61.300 -0.005 0.000 1.163 105 I CB 0.658 38.635 38.000 -0.038 0.000 1.316 105 I HN 0.781 nan 8.210 nan 0.000 0.454 106 G N 4.278 113.080 108.800 0.004 0.000 2.739 106 G HA2 0.399 4.358 3.960 -0.000 0.000 0.200 106 G HA3 0.399 4.358 3.960 -0.000 0.000 0.200 106 G C 0.497 175.451 174.900 0.089 0.000 1.069 106 G CA 0.117 45.243 45.100 0.043 0.000 0.768 106 G HN 0.751 nan 8.290 nan 0.000 0.565 107 G N 0.360 109.212 108.800 0.085 0.000 2.413 107 G HA2 0.493 4.453 3.960 -0.000 0.000 0.285 107 G HA3 0.493 4.453 3.960 -0.000 0.000 0.285 107 G C -1.154 173.795 174.900 0.082 0.000 1.337 107 G CA -0.605 44.547 45.100 0.086 0.000 1.324 107 G HN 0.055 nan 8.290 nan 0.000 0.611 108 M N 2.775 122.427 119.600 0.087 0.000 2.022 108 M HA 0.478 4.958 4.480 -0.000 0.000 0.298 108 M C 0.415 176.769 176.300 0.091 0.000 0.909 108 M CA -0.609 54.743 55.300 0.087 0.000 0.914 108 M CB 1.988 34.651 32.600 0.106 0.000 1.486 108 M HN 0.659 nan 8.290 nan 0.000 0.415 109 A N 2.419 125.286 122.820 0.078 0.000 2.462 109 A HA 0.161 4.481 4.320 -0.000 0.000 0.243 109 A C -0.872 176.799 177.584 0.145 0.000 1.076 109 A CA -0.079 52.023 52.037 0.109 0.000 0.773 109 A CB 0.271 19.319 19.000 0.079 0.000 1.010 109 A HN 0.913 nan 8.150 nan 0.000 0.493 110 W N 3.235 124.543 121.300 0.014 0.000 2.190 110 W HA 0.479 5.139 4.660 -0.000 0.000 0.330 110 W C 0.787 177.312 176.519 0.011 0.000 1.299 110 W CA 0.282 57.636 57.345 0.015 0.000 1.215 110 W CB 0.491 29.958 29.460 0.012 0.000 1.147 110 W HN 0.829 nan 8.180 nan 0.000 0.563 111 R N 4.601 124.705 120.500 -0.660 0.000 2.734 111 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 111 R C -2.953 172.589 176.300 -1.264 0.000 1.021 111 R CA -2.254 53.461 56.100 -0.642 0.000 0.893 111 R CB 0.829 30.987 30.300 -0.237 0.000 1.244 111 R HN 0.124 nan 8.270 nan 0.000 0.464 112 P HA 0.010 nan 4.420 nan 0.000 0.263 112 P C 0.576 177.620 177.300 -0.427 0.000 1.175 112 P CA 1.942 64.710 63.100 -0.554 0.000 0.761 112 P CB 0.599 32.189 31.700 -0.183 0.000 0.794 113 G N 1.552 110.153 108.800 -0.332 0.000 2.254 113 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.225 113 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.225 113 G C 0.078 174.840 174.900 -0.231 0.000 1.003 113 G CA -0.280 44.691 45.100 -0.215 0.000 0.622 113 G HN 0.506 nan 8.290 nan 0.000 0.507 114 K N 0.601 120.749 120.400 -0.420 0.000 2.095 114 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 114 K C -0.240 176.246 176.600 -0.191 0.000 0.977 114 K CA -0.463 55.625 56.287 -0.332 0.000 0.900 114 K CB 1.395 33.625 32.500 -0.450 0.000 1.060 114 K HN 0.082 nan 8.250 nan 0.000 0.449 115 K N 2.002 122.411 120.400 0.015 0.000 2.345 115 K HA 0.202 4.521 4.320 -0.000 0.000 0.255 115 K C -0.427 176.304 176.600 0.217 0.000 0.934 115 K CA -0.794 55.600 56.287 0.178 0.000 0.801 115 K CB 2.120 34.686 32.500 0.110 0.000 1.137 115 K HN 0.516 nan 8.250 nan 0.000 0.424 116 Q N 2.073 122.064 119.800 0.317 0.000 2.311 116 Q HA 0.006 4.346 4.340 -0.000 0.000 0.272 116 Q C 0.570 176.640 176.000 0.117 0.000 1.012 116 Q CA 0.104 56.045 55.803 0.231 0.000 0.891 116 Q CB 0.659 29.496 28.738 0.165 0.000 1.201 116 Q HN 0.555 nan 8.270 nan 0.000 0.391 117 L N 3.338 124.615 121.223 0.090 0.000 2.262 117 L HA 0.291 4.631 4.340 -0.000 0.000 0.197 117 L C 0.285 177.172 176.870 0.028 0.000 1.073 117 L CA 1.520 56.386 54.840 0.045 0.000 0.800 117 L CB 0.345 42.421 42.059 0.029 0.000 0.987 117 L HN 0.916 nan 8.230 nan 0.000 0.470 118 T N -3.439 111.136 114.554 0.035 0.000 2.754 118 T HA 0.263 4.612 4.350 -0.000 0.000 0.296 118 T C -0.659 174.063 174.700 0.037 0.000 1.205 118 T CA -0.918 61.197 62.100 0.025 0.000 1.009 118 T CB 1.166 70.043 68.868 0.015 0.000 1.368 118 T HN 0.094 nan 8.240 nan 0.000 0.509 119 K N 0.410 120.828 120.400 0.029 0.000 2.489 119 K HA 0.326 4.645 4.320 -0.000 0.000 0.278 119 K C 1.215 177.846 176.600 0.052 0.000 1.000 119 K CA 0.905 57.212 56.287 0.034 0.000 1.012 119 K CB -0.250 32.267 32.500 0.028 0.000 0.903 119 K HN 1.327 nan 8.250 nan 0.000 0.485 120 A N 1.856 124.713 122.820 0.062 0.000 3.601 120 A HA -0.161 4.159 4.320 -0.000 0.000 0.266 120 A C -0.182 177.453 177.584 0.085 0.000 1.077 120 A CA 1.263 53.344 52.037 0.074 0.000 1.228 120 A CB -1.609 17.438 19.000 0.078 0.000 1.099 120 A HN 0.421 nan 8.150 nan 0.000 0.916 121 V N 1.292 121.257 119.914 0.084 0.000 2.447 121 V HA 0.641 4.761 4.120 -0.000 0.000 0.292 121 V C -0.071 176.090 176.094 0.111 0.000 1.021 121 V CA 0.137 62.490 62.300 0.089 0.000 0.850 121 V CB 1.700 33.556 31.823 0.054 0.000 1.005 121 V HN 0.555 nan 8.190 nan 0.000 0.426 122 S N 5.878 121.659 115.700 0.135 0.000 2.513 122 S HA 0.887 5.357 4.470 -0.000 0.000 0.299 122 S C -0.660 173.995 174.600 0.091 0.000 1.087 122 S CA -0.582 57.709 58.200 0.153 0.000 1.012 122 S CB 1.776 65.129 63.200 0.255 0.000 1.044 122 S HN 0.519 nan 8.310 nan 0.000 0.485 123 L N 1.913 123.181 121.223 0.074 0.000 2.359 123 L HA 0.674 5.014 4.340 -0.000 0.000 0.256 123 L C -1.205 175.679 176.870 0.024 0.000 1.026 123 L CA -1.117 53.762 54.840 0.064 0.000 0.828 123 L CB 2.032 44.158 42.059 0.112 0.000 1.406 123 L HN 0.622 nan 8.230 nan 0.000 0.413 124 D N -1.229 119.184 120.400 0.022 0.000 2.497 124 D HA 0.476 5.116 4.640 -0.000 0.000 0.243 124 D C -2.448 173.872 176.300 0.034 0.000 1.039 124 D CA -2.114 51.891 54.000 0.009 0.000 1.052 124 D CB 1.006 41.794 40.800 -0.020 0.000 1.344 124 D HN 0.053 nan 8.370 nan 0.000 0.553 125 P HA -0.158 nan 4.420 nan 0.000 0.216 125 P C 1.158 178.484 177.300 0.044 0.000 1.150 125 P CA 1.704 64.825 63.100 0.036 0.000 0.843 125 P CB 0.158 31.873 31.700 0.026 0.000 0.787 126 Q N -0.765 119.067 119.800 0.053 0.000 2.084 126 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 126 Q C 1.785 177.861 176.000 0.126 0.000 0.978 126 Q CA 1.251 57.119 55.803 0.107 0.000 0.844 126 Q CB -0.549 28.250 28.738 0.102 0.000 0.898 126 Q HN 0.314 nan 8.270 nan 0.000 0.426 127 D N 0.818 121.253 120.400 0.059 0.000 2.104 127 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 127 D C 1.894 178.126 176.300 -0.114 0.000 0.994 127 D CA 1.067 54.976 54.000 -0.151 0.000 0.830 127 D CB -0.182 40.603 40.800 -0.025 0.000 0.959 127 D HN 0.238 nan 8.370 nan 0.000 0.452 128 I N 0.617 121.230 120.570 0.072 0.000 2.264 128 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 128 I C 2.494 178.664 176.117 0.089 0.000 1.111 128 I CA 0.964 62.357 61.300 0.156 0.000 1.382 128 I CB -0.100 37.964 38.000 0.107 0.000 1.060 128 I HN -0.051 nan 8.210 nan 0.000 0.418 129 Q N 1.150 120.965 119.800 0.026 0.000 2.079 129 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 129 Q C 2.172 178.146 176.000 -0.042 0.000 0.974 129 Q CA 2.159 57.968 55.803 0.010 0.000 0.840 129 Q CB -0.335 28.413 28.738 0.018 0.000 0.898 129 Q HN 0.492 nan 8.270 nan 0.000 0.430 130 A N -0.567 122.155 122.820 -0.164 0.000 1.902 130 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 130 A C 1.850 179.285 177.584 -0.248 0.000 1.181 130 A CA 1.417 53.277 52.037 -0.296 0.000 0.623 130 A CB -0.902 17.700 19.000 -0.663 0.000 0.818 130 A HN 0.445 nan 8.150 nan 0.000 0.443 131 F N 0.077 119.943 119.950 -0.141 0.000 2.134 131 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 131 F C 2.555 178.311 175.800 -0.074 0.000 1.097 131 F CA 1.473 59.408 58.000 -0.109 0.000 1.264 131 F CB -0.497 38.449 39.000 -0.091 0.000 1.001 131 F HN 0.142 nan 8.300 nan 0.000 0.479 132 R N 0.025 120.602 120.500 0.128 0.000 2.096 132 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 132 R C 2.048 178.367 176.300 0.032 0.000 1.127 132 R CA 1.348 57.488 56.100 0.067 0.000 0.968 132 R CB -0.416 29.914 30.300 0.049 0.000 0.861 132 R HN 0.257 nan 8.270 nan 0.000 0.440 133 E N 0.866 121.069 120.200 0.004 0.000 2.106 133 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 133 E C 2.161 178.751 176.600 -0.017 0.000 0.984 133 E CA 0.871 57.261 56.400 -0.015 0.000 0.806 133 E CB -0.152 29.524 29.700 -0.038 0.000 0.750 133 E HN 0.340 nan 8.360 nan 0.000 0.458 134 L N 0.829 122.041 121.223 -0.019 0.000 2.083 134 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 134 L C 2.346 179.223 176.870 0.012 0.000 1.083 134 L CA 1.523 56.354 54.840 -0.014 0.000 0.752 134 L CB -0.344 41.712 42.059 -0.004 0.000 0.899 134 L HN 0.091 nan 8.230 nan 0.000 0.433 135 D N 0.109 120.529 120.400 0.032 0.000 2.144 135 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 135 D C 2.103 178.412 176.300 0.014 0.000 0.978 135 D CA 1.246 55.260 54.000 0.024 0.000 0.833 135 D CB 0.141 40.958 40.800 0.028 0.000 0.961 135 D HN 0.115 nan 8.370 nan 0.000 0.470 136 K N -0.349 120.058 120.400 0.011 0.000 2.147 136 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 136 K C 1.833 178.436 176.600 0.004 0.000 1.049 136 K CA 0.703 56.994 56.287 0.007 0.000 0.936 136 K CB -0.056 32.447 32.500 0.005 0.000 0.722 136 K HN 0.298 nan 8.250 nan 0.000 0.446 137 L N -0.249 120.974 121.223 0.000 0.000 2.591 137 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 137 L C 1.029 177.901 176.870 0.004 0.000 1.133 137 L CA 0.307 55.147 54.840 -0.001 0.000 0.880 137 L CB 0.102 42.155 42.059 -0.010 0.000 1.033 137 L HN 0.455 nan 8.230 nan 0.000 0.450 138 G N -0.262 108.542 108.800 0.006 0.000 2.157 138 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 138 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 138 G C 0.191 175.097 174.900 0.010 0.000 0.982 138 G CA -0.093 45.012 45.100 0.009 0.000 0.650 138 G HN 0.072 nan 8.290 nan 0.000 0.527 139 V N 1.582 121.501 119.914 0.008 0.000 2.508 139 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 139 V C 0.939 177.041 176.094 0.013 0.000 1.041 139 V CA -0.033 62.273 62.300 0.010 0.000 1.016 139 V CB 1.211 33.035 31.823 0.001 0.000 0.984 139 V HN 0.318 nan 8.190 nan 0.000 0.478 140 K N 5.428 125.836 120.400 0.013 0.000 2.276 140 K HA 0.493 4.813 4.320 -0.000 0.000 0.283 140 K C -0.812 175.789 176.600 0.002 0.000 1.044 140 K CA -0.273 56.018 56.287 0.007 0.000 0.944 140 K CB 0.829 33.335 32.500 0.009 0.000 1.012 140 K HN 0.519 nan 8.250 nan 0.000 0.472 141 L N 3.095 124.308 121.223 -0.018 0.000 2.276 141 L HA 0.221 4.561 4.340 -0.000 0.000 0.286 141 L C -0.460 176.372 176.870 -0.063 0.000 1.024 141 L CA -0.694 54.116 54.840 -0.050 0.000 0.826 141 L CB 1.014 43.010 42.059 -0.105 0.000 1.211 141 L HN 0.602 nan 8.230 nan 0.000 0.422 142 D N 4.267 124.641 120.400 -0.044 0.000 2.472 142 D HA 0.278 4.918 4.640 -0.000 0.000 0.234 142 D C -0.888 175.397 176.300 -0.025 0.000 1.088 142 D CA -0.481 53.506 54.000 -0.021 0.000 0.882 142 D CB 1.251 42.059 40.800 0.014 0.000 1.037 142 D HN 0.219 nan 8.370 nan 0.000 0.520 143 L N 5.424 126.624 121.223 -0.038 0.000 2.295 143 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 143 L C -0.633 176.260 176.870 0.037 0.000 1.079 143 L CA 0.114 54.937 54.840 -0.029 0.000 0.830 143 L CB -0.276 41.742 42.059 -0.069 0.000 1.200 143 L HN 0.496 nan 8.230 nan 0.000 0.438 144 R N 3.096 123.649 120.500 0.088 0.000 2.522 144 R HA 0.381 4.721 4.340 -0.000 0.000 0.273 144 R C -0.290 176.167 176.300 0.261 0.000 1.133 144 R CA -0.888 55.318 56.100 0.176 0.000 0.969 144 R CB 0.788 31.230 30.300 0.237 0.000 1.235 144 R HN 0.224 nan 8.270 nan 0.000 0.433 145 V N 1.488 121.539 119.914 0.229 0.000 2.270 145 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 145 V C 1.114 177.488 176.094 0.466 0.000 1.043 145 V CA 1.783 64.243 62.300 0.268 0.000 1.014 145 V CB -0.097 31.836 31.823 0.183 0.000 0.645 145 V HN 0.649 nan 8.190 nan 0.000 0.447 146 V N -3.269 116.852 119.914 0.346 0.000 2.815 146 V HA 0.872 4.992 4.120 -0.000 0.000 0.314 146 V C 1.007 177.077 176.094 -0.040 0.000 1.064 146 V CA -0.336 62.078 62.300 0.191 0.000 0.952 146 V CB 1.321 33.158 31.823 0.022 0.000 1.020 146 V HN 0.154 nan 8.190 nan 0.000 0.439 147 A N 2.316 124.694 122.820 -0.737 0.000 1.940 147 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 147 A C 2.188 179.588 177.584 -0.307 0.000 1.176 147 A CA 2.571 54.098 52.037 -0.849 0.000 0.631 147 A CB -1.035 17.256 19.000 -1.182 0.000 0.814 147 A HN 1.727 nan 8.150 nan 0.000 0.446 148 S N -0.303 115.260 115.700 -0.228 0.000 2.555 148 S HA -0.002 4.467 4.470 -0.000 0.000 0.230 148 S C 0.112 174.680 174.600 -0.054 0.000 0.978 148 S CA 0.156 58.283 58.200 -0.121 0.000 0.934 148 S CB -0.400 62.737 63.200 -0.105 0.000 0.766 148 S HN 0.454 nan 8.310 nan 0.000 0.533 149 D N 3.680 124.067 120.400 -0.022 0.000 2.362 149 D HA 0.345 4.985 4.640 -0.000 0.000 0.242 149 D C -2.523 173.792 176.300 0.024 0.000 1.132 149 D CA -1.504 52.507 54.000 0.018 0.000 0.907 149 D CB 0.340 41.175 40.800 0.058 0.000 1.195 149 D HN 0.162 nan 8.370 nan 0.000 0.429 150 P HA 0.044 nan 4.420 nan 0.000 0.268 150 P C -0.273 177.046 177.300 0.031 0.000 1.204 150 P CA -0.163 62.948 63.100 0.018 0.000 0.768 150 P CB 0.585 32.291 31.700 0.010 0.000 0.842 151 S N 1.845 117.564 115.700 0.032 0.000 2.564 151 S HA 0.292 4.762 4.470 -0.000 0.000 0.278 151 S C -0.321 174.288 174.600 0.014 0.000 1.333 151 S CA -0.328 57.894 58.200 0.036 0.000 1.048 151 S CB -0.062 63.159 63.200 0.035 0.000 0.900 151 S HN 0.185 nan 8.310 nan 0.000 0.505 152 V N 5.240 125.156 119.914 0.004 0.000 2.588 152 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 152 V C 0.021 176.091 176.094 -0.040 0.000 1.042 152 V CA -1.049 61.242 62.300 -0.016 0.000 0.877 152 V CB 1.739 33.550 31.823 -0.019 0.000 0.996 152 V HN 0.966 nan 8.190 nan 0.000 0.425 153 N N 3.395 122.069 118.700 -0.044 0.000 2.405 153 N HA 0.179 4.919 4.740 -0.000 0.000 0.260 153 N C 1.159 176.610 175.510 -0.098 0.000 1.152 153 N CA -0.186 52.826 53.050 -0.064 0.000 0.948 153 N CB 0.661 39.122 38.487 -0.045 0.000 1.111 153 N HN 0.813 nan 8.380 nan 0.000 0.485 154 I N 4.257 124.729 120.570 -0.163 0.000 2.264 154 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 154 I C 1.494 177.496 176.117 -0.191 0.000 1.111 154 I CA 1.151 62.311 61.300 -0.233 0.000 1.382 154 I CB 0.142 37.864 38.000 -0.464 0.000 1.060 154 I HN 0.719 nan 8.210 nan 0.000 0.418 155 L N 0.139 121.269 121.223 -0.155 0.000 2.056 155 L HA -0.231 4.108 4.340 -0.000 0.000 0.207 155 L C 2.152 178.987 176.870 -0.058 0.000 1.078 155 L CA 1.277 56.065 54.840 -0.087 0.000 0.749 155 L CB -0.871 41.158 42.059 -0.050 0.000 0.901 155 L HN 0.256 nan 8.230 nan 0.000 0.433 156 D N 0.150 120.518 120.400 -0.055 0.000 2.123 156 D HA -0.214 4.425 4.640 -0.000 0.000 0.196 156 D C 2.090 178.364 176.300 -0.044 0.000 0.992 156 D CA 1.224 55.200 54.000 -0.039 0.000 0.833 156 D CB -0.023 40.757 40.800 -0.033 0.000 0.954 156 D HN 0.052 nan 8.370 nan 0.000 0.455 157 K N 0.799 121.164 120.400 -0.057 0.000 2.057 157 K HA -0.033 4.286 4.320 -0.000 0.000 0.207 157 K C 2.093 178.662 176.600 -0.053 0.000 1.049 157 K CA 0.747 57.002 56.287 -0.054 0.000 0.931 157 K CB -0.497 31.965 32.500 -0.063 0.000 0.714 157 K HN 0.135 nan 8.250 nan 0.000 0.440 158 I N 0.951 121.485 120.570 -0.059 0.000 2.179 158 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 158 I C 1.505 177.595 176.117 -0.044 0.000 1.088 158 I CA 1.155 62.429 61.300 -0.043 0.000 1.357 158 I CB -0.369 37.611 38.000 -0.033 0.000 1.051 158 I HN 0.209 nan 8.210 nan 0.000 0.409 159 N N 0.744 119.420 118.700 -0.039 0.000 2.443 159 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 159 N C 1.575 177.046 175.510 -0.064 0.000 1.037 159 N CA 0.877 53.904 53.050 -0.038 0.000 0.896 159 N CB -0.257 38.222 38.487 -0.013 0.000 0.959 159 N HN 0.450 nan 8.380 nan 0.000 0.442 160 E N -0.538 119.626 120.200 -0.060 0.000 2.209 160 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 160 E C 0.959 177.498 176.600 -0.102 0.000 0.993 160 E CA 1.479 57.840 56.400 -0.065 0.000 0.819 160 E CB 0.128 29.799 29.700 -0.048 0.000 0.745 160 E HN 0.534 nan 8.360 nan 0.000 0.477 161 T N -3.415 111.067 114.554 -0.120 0.000 3.004 161 T HA 0.534 4.884 4.350 -0.000 0.000 0.266 161 T C 0.220 174.772 174.700 -0.247 0.000 0.986 161 T CA -0.076 61.928 62.100 -0.161 0.000 0.902 161 T CB 0.930 69.740 68.868 -0.097 0.000 1.118 161 T HN 0.093 nan 8.240 nan 0.000 0.522 162 A N 0.747 123.426 122.820 -0.235 0.000 2.347 162 A HA 0.832 5.151 4.320 -0.000 0.000 0.301 162 A C -1.406 176.010 177.584 -0.280 0.000 1.163 162 A CA -1.055 50.840 52.037 -0.236 0.000 0.860 162 A CB 0.927 19.884 19.000 -0.072 0.000 1.367 162 A HN 0.384 nan 8.150 nan 0.000 0.461 163 F N 0.415 120.371 119.950 0.010 0.000 2.451 163 F HA 0.496 5.023 4.527 -0.000 0.000 0.367 163 F C -0.178 175.627 175.800 0.008 0.000 1.100 163 F CA -0.289 57.716 58.000 0.008 0.000 1.171 163 F CB 1.230 40.235 39.000 0.008 0.000 1.405 163 F HN 0.576 nan 8.300 nan 0.000 0.482 164 C N 0.000 119.417 119.300 0.195 0.000 2.653 164 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 164 C CA 0.000 59.087 59.018 0.115 0.000 1.963 164 C CB 0.000 27.790 27.740 0.083 0.000 2.134 164 C HN 0.000 nan 8.230 nan 0.000 0.568