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 2vdi_1_K DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 0.000 176.366 176.300 0.111 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.651 32.600 0.084 0.000 1.302 3 V N 1.789 121.764 119.914 0.101 0.000 2.370 3 V HA 0.330 4.450 4.120 0.000 0.000 0.283 3 V C -0.631 175.564 176.094 0.169 0.000 1.023 3 V CA -0.392 61.984 62.300 0.127 0.000 0.857 3 V CB 1.741 33.609 31.823 0.075 0.000 0.985 3 V HN 0.837 nan 8.190 nan 0.000 0.443 4 W N 4.331 125.642 121.300 0.019 0.000 2.446 4 W HA 0.119 4.779 4.660 0.000 0.000 0.316 4 W C 0.542 177.069 176.519 0.015 0.000 1.376 4 W CA 0.143 57.502 57.345 0.024 0.000 1.300 4 W CB 1.108 30.592 29.460 0.039 0.000 1.351 4 W HN 0.598 nan 8.180 nan 0.000 0.530 5 T N 8.100 122.480 114.554 -0.291 0.000 2.870 5 T HA 0.099 4.449 4.350 0.000 0.000 0.300 5 T C -0.989 173.638 174.700 -0.122 0.000 0.989 5 T CA -1.210 60.781 62.100 -0.183 0.000 1.139 5 T CB 1.233 69.967 68.868 -0.223 0.000 0.920 5 T HN 0.379 nan 8.240 nan 0.000 0.537 6 P HA 0.143 nan 4.420 nan 0.000 0.245 6 P C -0.091 177.194 177.300 -0.024 0.000 1.203 6 P CA 0.077 63.186 63.100 0.014 0.000 0.792 6 P CB 0.228 31.948 31.700 0.034 0.000 0.997 7 V N 1.607 121.489 119.914 -0.053 0.000 2.383 7 V HA 0.186 4.306 4.120 0.000 0.000 0.275 7 V C 0.396 176.445 176.094 -0.075 0.000 1.036 7 V CA -0.504 61.762 62.300 -0.056 0.000 0.889 7 V CB -0.627 31.164 31.823 -0.052 0.000 0.985 7 V HN 0.194 nan 8.190 nan 0.000 0.459 8 N N 3.978 122.644 118.700 -0.056 0.000 2.705 8 N HA -0.229 4.511 4.740 0.000 0.000 0.255 8 N C 0.346 175.825 175.510 -0.052 0.000 1.008 8 N CA 0.834 53.855 53.050 -0.048 0.000 0.742 8 N CB -0.806 37.644 38.487 -0.062 0.000 0.906 8 N HN 0.873 nan 8.380 nan 0.000 0.541 9 N N 0.054 118.728 118.700 -0.044 0.000 2.497 9 N HA 0.029 4.769 4.740 0.000 0.000 0.284 9 N C -0.754 174.768 175.510 0.020 0.000 1.459 9 N CA -0.424 52.597 53.050 -0.047 0.000 0.899 9 N CB 0.344 38.743 38.487 -0.147 0.000 1.316 9 N HN 0.116 nan 8.380 nan 0.000 0.500 10 K N 0.902 121.327 120.400 0.041 0.000 2.414 10 K HA 0.091 4.411 4.320 0.000 0.000 0.272 10 K C 0.331 177.029 176.600 0.164 0.000 0.993 10 K CA 0.352 56.649 56.287 0.017 0.000 0.964 10 K CB 0.843 33.255 32.500 -0.148 0.000 0.925 10 K HN 0.211 nan 8.250 nan 0.000 0.487 11 M N 1.074 120.764 119.600 0.149 0.000 2.872 11 M HA 0.384 4.864 4.480 0.000 0.000 0.290 11 M C -0.125 176.323 176.300 0.246 0.000 1.180 11 M CA -0.566 54.857 55.300 0.206 0.000 0.839 11 M CB 0.446 33.156 32.600 0.184 0.000 1.667 11 M HN 0.492 nan 8.290 nan 0.000 0.512 12 F N 0.594 120.652 119.950 0.179 0.000 2.556 12 F HA 0.205 4.732 4.527 0.000 0.000 0.384 12 F C 0.344 176.189 175.800 0.074 0.000 1.493 12 F CA -0.021 58.053 58.000 0.124 0.000 1.119 12 F CB 0.452 39.517 39.000 0.109 0.000 1.280 12 F HN 0.536 nan 8.300 nan 0.000 0.525 13 E N -0.939 119.344 120.200 0.139 0.000 3.303 13 E HA -0.259 4.091 4.350 0.000 0.000 0.309 13 E C 0.047 176.703 176.600 0.093 0.000 1.470 13 E CA 1.295 57.736 56.400 0.067 0.000 1.869 13 E CB -1.116 28.561 29.700 -0.039 0.000 1.914 13 E HN 0.193 nan 8.360 nan 0.000 0.498 14 T N 1.101 115.632 114.554 -0.038 0.000 2.831 14 T HA 0.227 4.577 4.350 0.000 0.000 0.291 14 T C 0.951 175.598 174.700 -0.089 0.000 0.981 14 T CA 1.241 63.206 62.100 -0.225 0.000 1.174 14 T CB -0.551 68.017 68.868 -0.499 0.000 0.929 14 T HN 0.447 nan 8.240 nan 0.000 0.532 15 F N 0.038 120.060 119.950 0.119 0.000 2.397 15 F HA -0.319 4.208 4.527 0.000 0.000 0.438 15 F C 2.041 177.927 175.800 0.143 0.000 0.555 15 F CA 0.461 58.511 58.000 0.084 0.000 1.561 15 F CB -2.002 36.980 39.000 -0.031 0.000 2.188 15 F HN 0.660 nan 8.300 nan 0.000 0.267 16 S N -0.715 115.207 115.700 0.370 0.000 2.555 16 S HA -0.092 4.378 4.470 0.000 0.000 0.230 16 S C 0.882 175.616 174.600 0.224 0.000 0.978 16 S CA 1.050 59.426 58.200 0.293 0.000 0.934 16 S CB -0.413 62.967 63.200 0.300 0.000 0.766 16 S HN 0.531 nan 8.310 nan 0.000 0.533 17 Y N 1.308 121.726 120.300 0.197 0.000 2.457 17 Y HA 0.495 5.045 4.550 0.000 0.000 0.263 17 Y C 0.825 176.823 175.900 0.163 0.000 1.164 17 Y CA -0.579 57.639 58.100 0.195 0.000 1.274 17 Y CB -0.020 38.538 38.460 0.163 0.000 1.097 17 Y HN 0.225 nan 8.280 nan 0.000 0.523 18 L N 0.419 121.795 121.223 0.254 0.000 2.400 18 L HA 0.403 4.743 4.340 0.000 0.000 0.264 18 L C -2.042 174.886 176.870 0.097 0.000 1.061 18 L CA -2.291 52.637 54.840 0.147 0.000 0.799 18 L CB 0.456 42.567 42.059 0.086 0.000 1.240 18 L HN -0.154 nan 8.230 nan 0.000 0.461 19 P HA 0.111 nan 4.420 nan 0.000 0.267 19 P C -2.452 174.861 177.300 0.020 0.000 1.200 19 P CA -0.767 62.355 63.100 0.037 0.000 0.772 19 P CB -0.374 31.335 31.700 0.015 0.000 0.855 20 P HA -0.037 nan 4.420 nan 0.000 0.263 20 P C -0.329 176.961 177.300 -0.017 0.000 1.168 20 P CA 0.550 63.661 63.100 0.019 0.000 0.759 20 P CB 0.189 31.905 31.700 0.027 0.000 0.782 21 L N 2.424 123.627 121.223 -0.034 0.000 2.410 21 L HA 0.139 4.479 4.340 0.000 0.000 0.273 21 L C 1.473 178.315 176.870 -0.045 0.000 1.152 21 L CA -0.259 54.532 54.840 -0.083 0.000 0.855 21 L CB -0.051 41.924 42.059 -0.140 0.000 1.129 21 L HN 0.462 nan 8.230 nan 0.000 0.463 22 T N -2.006 112.514 114.554 -0.057 0.000 2.828 22 T HA 0.053 4.403 4.350 0.000 0.000 0.290 22 T C 0.862 175.546 174.700 -0.026 0.000 1.019 22 T CA -0.809 61.270 62.100 -0.035 0.000 1.031 22 T CB 1.034 69.879 68.868 -0.038 0.000 1.001 22 T HN 0.517 nan 8.240 nan 0.000 0.531 23 D N 0.190 120.583 120.400 -0.012 0.000 2.158 23 D HA -0.131 4.509 4.640 0.000 0.000 0.197 23 D C 1.784 178.081 176.300 -0.004 0.000 0.995 23 D CA 1.459 55.459 54.000 -0.000 0.000 0.846 23 D CB -0.182 40.618 40.800 -0.000 0.000 0.941 23 D HN 0.886 nan 8.370 nan 0.000 0.456 24 E N 0.158 120.348 120.200 -0.018 0.000 2.150 24 E HA -0.163 4.187 4.350 0.000 0.000 0.193 24 E C 1.859 178.435 176.600 -0.041 0.000 0.985 24 E CA 0.728 57.114 56.400 -0.023 0.000 0.814 24 E CB 0.175 29.859 29.700 -0.027 0.000 0.752 24 E HN 0.333 nan 8.360 nan 0.000 0.466 25 Q N -0.194 119.566 119.800 -0.068 0.000 2.163 25 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 25 Q C 2.211 178.131 176.000 -0.135 0.000 0.954 25 Q CA 0.718 56.444 55.803 -0.129 0.000 0.851 25 Q CB 0.181 28.812 28.738 -0.178 0.000 0.928 25 Q HN 0.355 nan 8.270 nan 0.000 0.459 26 I N 0.703 121.239 120.570 -0.056 0.000 2.226 26 I HA -0.260 3.910 4.170 0.000 0.000 0.245 26 I C 2.365 178.541 176.117 0.099 0.000 1.100 26 I CA 0.980 62.316 61.300 0.061 0.000 1.374 26 I CB -0.300 37.787 38.000 0.145 0.000 1.057 26 I HN 0.148 nan 8.210 nan 0.000 0.413 27 A N 0.637 123.488 122.820 0.051 0.000 1.933 27 A HA -0.131 4.189 4.320 0.000 0.000 0.218 27 A C 2.504 180.122 177.584 0.057 0.000 1.175 27 A CA 1.774 53.845 52.037 0.056 0.000 0.628 27 A CB -0.706 18.313 19.000 0.031 0.000 0.814 27 A HN 0.433 nan 8.150 nan 0.000 0.444 28 A N -1.242 121.591 122.820 0.020 0.000 1.929 28 A HA -0.109 4.211 4.320 0.000 0.000 0.216 28 A C 2.087 179.710 177.584 0.066 0.000 1.176 28 A CA 1.415 53.463 52.037 0.018 0.000 0.628 28 A CB -0.364 18.613 19.000 -0.040 0.000 0.816 28 A HN 0.468 nan 8.150 nan 0.000 0.444 29 Q N -0.144 119.693 119.800 0.060 0.000 2.124 29 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 29 Q C 2.282 178.473 176.000 0.319 0.000 0.977 29 Q CA 1.573 57.489 55.803 0.188 0.000 0.850 29 Q CB -0.765 28.059 28.738 0.143 0.000 0.901 29 Q HN 0.491 nan 8.270 nan 0.000 0.429 30 V N 1.761 121.824 119.914 0.249 0.000 2.427 30 V HA -0.210 3.910 4.120 0.000 0.000 0.248 30 V C 1.748 177.939 176.094 0.161 0.000 1.051 30 V CA 1.783 64.206 62.300 0.204 0.000 1.048 30 V CB -0.491 31.420 31.823 0.147 0.000 0.666 30 V HN 0.224 nan 8.190 nan 0.000 0.456 31 D N -0.913 119.571 120.400 0.140 0.000 2.144 31 D HA -0.201 4.439 4.640 0.000 0.000 0.199 31 D C 1.946 178.321 176.300 0.126 0.000 0.984 31 D CA 1.398 55.461 54.000 0.105 0.000 0.834 31 D CB -0.223 40.627 40.800 0.085 0.000 0.955 31 D HN 0.538 nan 8.370 nan 0.000 0.465 32 Y N 1.443 121.774 120.300 0.051 0.000 2.181 32 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 32 Y C 2.234 178.146 175.900 0.021 0.000 1.146 32 Y CA 1.056 59.184 58.100 0.047 0.000 1.164 32 Y CB -0.399 38.141 38.460 0.133 0.000 0.982 32 Y HN -0.078 nan 8.280 nan 0.000 0.515 33 I N -1.374 119.303 120.570 0.177 0.000 2.127 33 I HA -0.347 3.823 4.170 0.000 0.000 0.241 33 I C 2.239 178.309 176.117 -0.077 0.000 1.075 33 I CA 1.489 62.886 61.300 0.162 0.000 1.334 33 I CB -0.728 37.424 38.000 0.254 0.000 1.040 33 I HN 0.040 nan 8.210 nan 0.000 0.405 34 V N 1.034 120.926 119.914 -0.037 0.000 2.270 34 V HA -0.280 3.840 4.120 0.000 0.000 0.245 34 V C 2.744 178.739 176.094 -0.165 0.000 1.043 34 V CA 1.977 64.237 62.300 -0.066 0.000 1.014 34 V CB -1.065 30.752 31.823 -0.010 0.000 0.645 34 V HN 0.509 nan 8.190 nan 0.000 0.447 35 A N 0.114 122.825 122.820 -0.183 0.000 1.986 35 A HA -0.242 4.078 4.320 0.000 0.000 0.220 35 A C 1.935 179.282 177.584 -0.395 0.000 1.171 35 A CA 2.082 53.984 52.037 -0.225 0.000 0.640 35 A CB -0.569 18.336 19.000 -0.158 0.000 0.811 35 A HN 0.632 nan 8.150 nan 0.000 0.451 36 N N -1.170 117.112 118.700 -0.696 0.000 2.280 36 N HA 0.122 4.862 4.740 0.000 0.000 0.192 36 N C 1.041 176.011 175.510 -0.901 0.000 1.109 36 N CA 0.874 53.283 53.050 -1.068 0.000 0.855 36 N CB 0.376 37.535 38.487 -2.213 0.000 0.974 36 N HN 0.610 nan 8.380 nan 0.000 0.482 37 G N 0.783 109.280 108.800 -0.505 0.000 2.198 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 37 G C -0.190 174.671 174.900 -0.065 0.000 1.025 37 G CA -0.130 44.836 45.100 -0.224 0.000 0.769 37 G HN 0.216 nan 8.290 nan 0.000 0.507 38 W N -0.608 120.685 121.300 -0.011 0.000 2.183 38 W HA 0.649 5.309 4.660 0.000 0.000 0.348 38 W C 0.805 177.344 176.519 0.033 0.000 1.257 38 W CA -1.583 55.771 57.345 0.015 0.000 1.324 38 W CB 0.200 29.650 29.460 -0.017 0.000 1.144 38 W HN 0.054 nan 8.180 nan 0.000 0.622 39 I N 4.203 124.961 120.570 0.313 0.000 2.301 39 I HA 0.127 4.297 4.170 0.000 0.000 0.292 39 I C -1.929 174.243 176.117 0.093 0.000 1.046 39 I CA -1.813 59.594 61.300 0.179 0.000 1.282 39 I CB 0.481 38.595 38.000 0.190 0.000 1.409 39 I HN -0.182 nan 8.210 nan 0.000 0.484 40 P HA 0.178 nan 4.420 nan 0.000 0.275 40 P C -0.785 176.503 177.300 -0.020 0.000 1.228 40 P CA -0.409 62.690 63.100 -0.001 0.000 0.786 40 P CB 1.003 32.722 31.700 0.031 0.000 0.927 41 C N 3.146 122.417 119.300 -0.048 0.000 3.241 41 C HA 0.561 5.021 4.460 0.000 0.000 0.348 41 C C -1.612 173.394 174.990 0.027 0.000 1.180 41 C CA -0.507 58.530 59.018 0.032 0.000 1.273 41 C CB 0.192 28.012 27.740 0.134 0.000 1.620 41 C HN 0.451 nan 8.230 nan 0.000 0.510 42 L N 3.885 125.199 121.223 0.150 0.000 2.334 42 L HA 0.686 5.027 4.340 0.000 0.000 0.276 42 L C -0.121 176.921 176.870 0.286 0.000 1.014 42 L CA -0.122 54.818 54.840 0.166 0.000 0.815 42 L CB 1.684 43.837 42.059 0.158 0.000 1.268 42 L HN 0.670 nan 8.230 nan 0.000 0.428 43 E N 2.406 122.762 120.200 0.260 0.000 2.312 43 E HA 0.660 5.010 4.350 0.000 0.000 0.267 43 E C -1.543 175.377 176.600 0.532 0.000 0.894 43 E CA -0.667 55.945 56.400 0.352 0.000 0.773 43 E CB 2.908 32.763 29.700 0.259 0.000 1.241 43 E HN 0.379 nan 8.360 nan 0.000 0.432 44 F N -0.746 119.377 119.950 0.289 0.000 2.645 44 F HA 0.900 5.427 4.527 0.000 0.000 0.310 44 F C -1.514 174.108 175.800 -0.298 0.000 1.102 44 F CA -1.031 56.986 58.000 0.030 0.000 0.952 44 F CB 1.462 40.368 39.000 -0.156 0.000 1.326 44 F HN 0.508 nan 8.300 nan 0.000 0.456 45 A N 1.342 123.849 122.820 -0.522 0.000 2.566 45 A HA 0.558 4.878 4.320 0.000 0.000 0.297 45 A C -0.979 176.399 177.584 -0.344 0.000 1.059 45 A CA -0.724 50.886 52.037 -0.712 0.000 0.691 45 A CB 1.192 19.278 19.000 -1.523 0.000 1.282 45 A HN 1.052 nan 8.150 nan 0.000 0.401 46 E N 1.460 121.552 120.200 -0.180 0.000 2.428 46 E HA 0.444 4.794 4.350 0.000 0.000 0.257 46 E C 1.152 177.757 176.600 0.009 0.000 1.197 46 E CA -0.063 56.315 56.400 -0.035 0.000 0.974 46 E CB 0.678 30.383 29.700 0.007 0.000 0.976 46 E HN 0.909 nan 8.360 nan 0.000 0.463 47 A N 1.751 124.639 122.820 0.114 0.000 1.940 47 A HA -0.222 4.098 4.320 0.000 0.000 0.219 47 A C 1.588 179.258 177.584 0.143 0.000 1.176 47 A CA 1.896 54.082 52.037 0.248 0.000 0.631 47 A CB -0.657 18.485 19.000 0.236 0.000 0.814 47 A HN 0.709 nan 8.150 nan 0.000 0.446 48 D N -0.437 120.012 120.400 0.081 0.000 2.350 48 D HA -0.030 4.610 4.640 0.000 0.000 0.216 48 D C 1.067 177.382 176.300 0.026 0.000 0.968 48 D CA 0.816 54.856 54.000 0.066 0.000 0.894 48 D CB 0.057 40.889 40.800 0.053 0.000 0.909 48 D HN 0.364 nan 8.370 nan 0.000 0.520 49 K N -0.220 120.149 120.400 -0.052 0.000 2.455 49 K HA 0.356 4.676 4.320 0.000 0.000 0.206 49 K C 1.031 177.507 176.600 -0.207 0.000 1.027 49 K CA -0.107 56.118 56.287 -0.104 0.000 1.113 49 K CB 1.486 33.894 32.500 -0.154 0.000 0.850 49 K HN -0.043 nan 8.250 nan 0.000 0.503 50 A N 0.174 122.853 122.820 -0.235 0.000 1.943 50 A HA 0.097 4.417 4.320 0.000 0.000 0.213 50 A C 0.367 177.779 177.584 -0.287 0.000 1.181 50 A CA 0.693 52.484 52.037 -0.409 0.000 0.653 50 A CB -0.026 18.453 19.000 -0.869 0.000 0.833 50 A HN 0.178 nan 8.150 nan 0.000 0.451 51 Y N -1.227 119.051 120.300 -0.036 0.000 2.387 51 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 51 Y C 0.550 176.429 175.900 -0.035 0.000 1.067 51 Y CA -0.995 57.050 58.100 -0.092 0.000 1.114 51 Y CB 1.257 39.641 38.460 -0.126 0.000 1.208 51 Y HN -0.098 nan 8.280 nan 0.000 0.458 52 V N 3.636 123.603 119.914 0.087 0.000 2.790 52 V HA -0.005 4.115 4.120 0.000 0.000 0.304 52 V C 0.188 176.332 176.094 0.083 0.000 1.142 52 V CA 1.060 63.379 62.300 0.031 0.000 1.282 52 V CB -0.037 31.700 31.823 -0.143 0.000 0.877 52 V HN 0.944 nan 8.190 nan 0.000 0.504 53 S N 3.979 119.756 115.700 0.128 0.000 2.776 53 S HA 0.533 5.003 4.470 0.000 0.000 0.292 53 S C -0.084 174.624 174.600 0.179 0.000 1.187 53 S CA -0.820 57.460 58.200 0.135 0.000 0.834 53 S CB 1.846 65.107 63.200 0.102 0.000 1.199 53 S HN 0.552 nan 8.310 nan 0.000 0.514 54 N N 0.614 119.392 118.700 0.130 0.000 2.171 54 N HA 0.073 4.813 4.740 0.000 0.000 0.212 54 N C 1.381 176.905 175.510 0.023 0.000 1.184 54 N CA 0.439 53.554 53.050 0.107 0.000 0.888 54 N CB 0.105 38.639 38.487 0.078 0.000 1.038 54 N HN 0.809 nan 8.380 nan 0.000 0.517 55 E N 1.092 121.309 120.200 0.028 0.000 2.147 55 E HA -0.159 4.191 4.350 0.000 0.000 0.199 55 E C 0.982 177.517 176.600 -0.108 0.000 1.005 55 E CA 1.297 57.684 56.400 -0.023 0.000 0.810 55 E CB -0.480 29.224 29.700 0.007 0.000 0.736 55 E HN 0.005 nan 8.360 nan 0.000 0.460 56 S N 1.221 116.847 115.700 -0.123 0.000 2.447 56 S HA 0.073 4.543 4.470 0.000 0.000 0.233 56 S C 2.014 176.112 174.600 -0.836 0.000 1.006 56 S CA 0.830 58.845 58.200 -0.308 0.000 0.957 56 S CB -0.215 62.904 63.200 -0.135 0.000 0.773 56 S HN 0.567 nan 8.310 nan 0.000 0.507 57 A N 1.192 123.489 122.820 -0.872 0.000 2.125 57 A HA 0.023 4.343 4.320 0.000 0.000 0.219 57 A C 1.891 179.105 177.584 -0.617 0.000 1.156 57 A CA 0.648 51.982 52.037 -1.172 0.000 0.671 57 A CB -0.673 18.024 19.000 -0.506 0.000 0.794 57 A HN 0.532 nan 8.150 nan 0.000 0.459 58 I N -0.833 119.512 120.570 -0.375 0.000 2.530 58 I HA -0.241 3.929 4.170 0.000 0.000 0.257 58 I C 2.185 178.216 176.117 -0.144 0.000 1.179 58 I CA 1.169 62.356 61.300 -0.189 0.000 1.440 58 I CB -0.016 37.912 38.000 -0.120 0.000 1.087 58 I HN 0.295 nan 8.210 nan 0.000 0.440 59 R N -0.520 119.856 120.500 -0.206 0.000 2.300 59 R HA 0.157 4.497 4.340 0.000 0.000 0.199 59 R C 0.175 176.585 176.300 0.184 0.000 0.920 59 R CA -0.066 56.023 56.100 -0.018 0.000 1.046 59 R CB 0.053 30.359 30.300 0.010 0.000 0.984 59 R HN 0.238 nan 8.270 nan 0.000 0.493 60 F N -0.217 119.671 119.950 -0.103 0.000 2.377 60 F HA 0.300 4.827 4.527 0.000 0.000 0.328 60 F C 1.699 177.454 175.800 -0.075 0.000 1.094 60 F CA -1.263 56.669 58.000 -0.113 0.000 1.093 60 F CB 0.925 39.830 39.000 -0.159 0.000 1.214 60 F HN 0.006 nan 8.300 nan 0.000 0.518 61 G N 0.151 109.019 108.800 0.114 0.000 2.608 61 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 61 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 61 G C 0.036 174.967 174.900 0.052 0.000 1.572 61 G CA -0.456 44.672 45.100 0.046 0.000 1.064 61 G HN 0.515 nan 8.290 nan 0.000 0.556 62 S N 0.430 116.137 115.700 0.010 0.000 2.994 62 S HA 0.238 4.708 4.470 0.000 0.000 0.247 62 S C 0.780 175.371 174.600 -0.014 0.000 1.323 62 S CA -0.046 58.159 58.200 0.009 0.000 1.246 62 S CB -0.192 63.007 63.200 -0.000 0.000 0.994 62 S HN 0.803 nan 8.310 nan 0.000 0.484 63 V N -1.092 118.804 119.914 -0.030 0.000 2.991 63 V HA 0.292 4.412 4.120 0.000 0.000 0.355 63 V C 1.186 177.228 176.094 -0.086 0.000 1.384 63 V CA -0.034 62.198 62.300 -0.113 0.000 1.171 63 V CB -0.217 31.457 31.823 -0.249 0.000 1.190 63 V HN 0.481 nan 8.190 nan 0.000 0.540 64 S N -1.258 114.482 115.700 0.067 0.000 2.562 64 S HA 0.055 4.525 4.470 0.000 0.000 0.221 64 S C 0.888 175.507 174.600 0.031 0.000 0.975 64 S CA 0.243 58.535 58.200 0.153 0.000 0.918 64 S CB -0.929 62.371 63.200 0.167 0.000 0.772 64 S HN 0.614 nan 8.310 nan 0.000 0.531 65 C N 2.449 121.747 119.300 -0.005 0.000 2.517 65 C HA 0.175 4.635 4.460 0.000 0.000 0.403 65 C C 1.463 176.422 174.990 -0.051 0.000 1.467 65 C CA -0.006 58.996 59.018 -0.027 0.000 1.542 65 C CB -1.958 25.776 27.740 -0.010 0.000 2.482 65 C HN 0.821 nan 8.230 nan 0.000 0.610 66 L N 2.349 123.503 121.223 -0.116 0.000 4.001 66 L HA -0.242 4.098 4.340 0.000 0.000 0.413 66 L C -0.101 176.646 176.870 -0.205 0.000 1.185 66 L CA 0.466 55.240 54.840 -0.109 0.000 0.963 66 L CB -1.607 40.464 42.059 0.020 0.000 1.976 66 L HN 0.838 nan 8.230 nan 0.000 0.939 67 Y N 0.008 120.015 120.300 -0.490 0.000 2.331 67 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 67 Y C -0.314 175.210 175.900 -0.627 0.000 0.992 67 Y CA -0.611 57.298 58.100 -0.318 0.000 1.121 67 Y CB 0.840 39.307 38.460 0.011 0.000 1.184 67 Y HN 0.008 nan 8.280 nan 0.000 0.469 68 Y N 3.576 123.606 120.300 -0.449 0.000 2.492 68 Y HA 0.286 4.836 4.550 0.000 0.000 0.346 68 Y C -0.409 175.223 175.900 -0.447 0.000 0.997 68 Y CA -1.459 56.488 58.100 -0.255 0.000 1.025 68 Y CB 1.349 39.733 38.460 -0.127 0.000 1.263 68 Y HN 0.557 nan 8.280 nan 0.000 0.454 69 D N 2.328 122.728 120.400 0.000 0.000 2.344 69 D HA 0.104 4.744 4.640 0.000 0.000 0.244 69 D C -0.078 176.263 176.300 0.067 0.000 1.134 69 D CA 0.349 54.371 54.000 0.036 0.000 0.930 69 D CB 0.676 41.560 40.800 0.140 0.000 1.175 69 D HN 0.681 nan 8.370 nan 0.000 0.437 70 N N 0.461 119.217 118.700 0.092 0.000 2.882 70 N HA -0.176 4.564 4.740 0.000 0.000 0.249 70 N C 0.850 176.462 175.510 0.171 0.000 1.079 70 N CA 0.489 53.631 53.050 0.154 0.000 0.800 70 N CB -0.844 37.723 38.487 0.133 0.000 1.124 70 N HN 0.477 nan 8.380 nan 0.000 0.557 71 R N -0.636 119.879 120.500 0.025 0.000 2.057 71 R HA 0.061 4.401 4.340 0.000 0.000 0.224 71 R C 0.098 176.343 176.300 -0.092 0.000 1.136 71 R CA 0.739 56.766 56.100 -0.123 0.000 0.968 71 R CB -0.054 30.081 30.300 -0.274 0.000 0.863 71 R HN 0.150 nan 8.270 nan 0.000 0.433 72 Y N 0.038 120.374 120.300 0.061 0.000 2.620 72 Y HA -0.128 4.422 4.550 0.000 0.000 0.330 72 Y C 0.325 176.406 175.900 0.302 0.000 1.186 72 Y CA -0.055 58.105 58.100 0.101 0.000 1.467 72 Y CB 0.114 38.610 38.460 0.060 0.000 1.262 72 Y HN 0.034 nan 8.280 nan 0.000 0.550 73 W N 0.528 121.880 121.300 0.087 0.000 2.941 73 W HA 0.472 5.132 4.660 0.000 0.000 0.352 73 W C -0.365 176.057 176.519 -0.162 0.000 1.368 73 W CA -1.398 55.908 57.345 -0.065 0.000 1.232 73 W CB 0.420 29.832 29.460 -0.080 0.000 1.586 73 W HN 0.142 nan 8.180 nan 0.000 0.649 74 T N 2.397 116.824 114.554 -0.211 0.000 2.806 74 T HA 0.295 4.645 4.350 0.000 0.000 0.290 74 T C 0.097 174.578 174.700 -0.364 0.000 0.966 74 T CA -0.534 61.287 62.100 -0.465 0.000 1.060 74 T CB 0.468 68.764 68.868 -0.953 0.000 0.927 74 T HN 0.230 nan 8.240 nan 0.000 0.485 75 M N 4.311 123.864 119.600 -0.078 0.000 2.219 75 M HA 0.163 4.643 4.480 0.000 0.000 0.353 75 M C -0.426 176.064 176.300 0.316 0.000 1.304 75 M CA -0.370 55.006 55.300 0.125 0.000 1.115 75 M CB 0.474 33.132 32.600 0.096 0.000 1.664 75 M HN 0.700 nan 8.290 nan 0.000 0.459 76 W N 8.685 130.167 121.300 0.302 0.000 2.387 76 W HA 0.209 4.869 4.660 0.000 0.000 0.310 76 W C -0.126 176.509 176.519 0.192 0.000 1.181 76 W CA -0.247 57.308 57.345 0.351 0.000 1.333 76 W CB 0.469 30.108 29.460 0.297 0.000 1.286 76 W HN 0.905 nan 8.180 nan 0.000 0.455 77 K N 1.903 122.067 120.400 -0.393 0.000 1.699 77 K HA -0.303 4.017 4.320 0.000 0.000 0.127 77 K C -0.325 176.240 176.600 -0.058 0.000 1.157 77 K CA 1.476 57.580 56.287 -0.304 0.000 0.341 77 K CB -1.353 30.912 32.500 -0.392 0.000 0.645 77 K HN 0.531 nan 8.250 nan 0.000 0.848 78 L N 1.105 122.322 121.223 -0.011 0.000 2.350 78 L HA 0.470 4.810 4.340 0.000 0.000 0.260 78 L C -2.451 174.405 176.870 -0.024 0.000 1.015 78 L CA -2.295 52.563 54.840 0.030 0.000 0.821 78 L CB 1.942 44.052 42.059 0.085 0.000 1.370 78 L HN 0.315 nan 8.230 nan 0.000 0.416 79 P HA 0.094 nan 4.420 nan 0.000 0.265 79 P C -0.581 176.369 177.300 -0.582 0.000 1.193 79 P CA 0.252 63.124 63.100 -0.379 0.000 0.765 79 P CB 0.303 31.604 31.700 -0.666 0.000 0.823 80 M N 3.492 122.925 119.600 -0.278 0.000 3.442 80 M HA 0.167 4.647 4.480 0.000 0.000 0.232 80 M C -0.387 175.852 176.300 -0.101 0.000 1.508 80 M CA -0.007 55.222 55.300 -0.119 0.000 1.647 80 M CB -0.990 31.609 32.600 -0.002 0.000 1.126 80 M HN 0.183 nan 8.290 nan 0.000 0.557 81 F N 0.959 120.967 119.950 0.095 0.000 2.572 81 F HA 0.269 4.796 4.527 0.000 0.000 0.370 81 F C 1.629 177.469 175.800 0.066 0.000 1.103 81 F CA 0.918 58.967 58.000 0.082 0.000 1.286 81 F CB 0.004 39.040 39.000 0.061 0.000 1.105 81 F HN 0.787 nan 8.300 nan 0.000 0.583 82 G N 1.173 110.117 108.800 0.240 0.000 2.168 82 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 82 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 82 G C 0.175 175.136 174.900 0.101 0.000 0.977 82 G CA -0.160 45.028 45.100 0.146 0.000 0.659 82 G HN 0.971 nan 8.290 nan 0.000 0.533 83 C N 1.513 120.870 119.300 0.095 0.000 2.566 83 C HA 0.665 5.125 4.460 0.000 0.000 0.393 83 C C 1.622 176.643 174.990 0.052 0.000 1.309 83 C CA -0.231 58.828 59.018 0.068 0.000 1.801 83 C CB -0.232 27.545 27.740 0.062 0.000 2.493 83 C HN 0.463 nan 8.230 nan 0.000 0.575 84 R N 2.823 123.347 120.500 0.040 0.000 2.508 84 R HA 0.196 4.536 4.340 0.000 0.000 0.300 84 R C -0.611 175.703 176.300 0.023 0.000 0.970 84 R CA -0.205 55.909 56.100 0.024 0.000 1.102 84 R CB 0.161 30.472 30.300 0.017 0.000 1.246 84 R HN 0.691 nan 8.270 nan 0.000 0.539 85 D N 1.479 121.899 120.400 0.032 0.000 2.414 85 D HA 0.241 4.881 4.640 0.000 0.000 0.232 85 D C -1.859 174.464 176.300 0.038 0.000 1.070 85 D CA -2.409 51.610 54.000 0.032 0.000 0.839 85 D CB 2.263 43.083 40.800 0.033 0.000 1.079 85 D HN -0.195 nan 8.370 nan 0.000 0.521 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.642 178.968 177.300 0.043 0.000 1.149 86 P CA 0.874 64.001 63.100 0.045 0.000 0.817 86 P CB 0.204 31.930 31.700 0.044 0.000 0.785 87 M N -0.923 118.699 119.600 0.036 0.000 2.159 87 M HA -0.152 4.328 4.480 0.000 0.000 0.263 87 M C 2.193 178.515 176.300 0.037 0.000 1.063 87 M CA 1.591 56.911 55.300 0.033 0.000 1.110 87 M CB -1.746 30.870 32.600 0.027 0.000 1.374 87 M HN 0.065 nan 8.290 nan 0.000 0.411 88 Q N -0.202 119.624 119.800 0.042 0.000 2.096 88 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 88 Q C 2.067 178.102 176.000 0.057 0.000 0.982 88 Q CA 1.568 57.402 55.803 0.051 0.000 0.850 88 Q CB 0.120 28.890 28.738 0.053 0.000 0.901 88 Q HN 0.349 nan 8.270 nan 0.000 0.422 89 V N 0.607 120.553 119.914 0.053 0.000 2.270 89 V HA -0.274 3.846 4.120 0.000 0.000 0.245 89 V C 2.211 178.328 176.094 0.038 0.000 1.043 89 V CA 1.548 63.879 62.300 0.052 0.000 1.014 89 V CB -0.558 31.298 31.823 0.054 0.000 0.645 89 V HN 0.386 nan 8.190 nan 0.000 0.447 90 L N -0.530 120.715 121.223 0.036 0.000 2.079 90 L HA -0.202 4.138 4.340 0.000 0.000 0.210 90 L C 2.802 179.678 176.870 0.009 0.000 1.081 90 L CA 1.679 56.533 54.840 0.023 0.000 0.752 90 L CB -0.628 41.448 42.059 0.028 0.000 0.896 90 L HN 0.243 nan 8.230 nan 0.000 0.433 91 R N -0.388 120.125 120.500 0.022 0.000 2.096 91 R HA -0.133 4.208 4.340 0.000 0.000 0.235 91 R C 2.226 178.540 176.300 0.023 0.000 1.127 91 R CA 0.953 57.066 56.100 0.023 0.000 0.968 91 R CB -0.151 30.172 30.300 0.038 0.000 0.861 91 R HN 0.321 nan 8.270 nan 0.000 0.440 92 E N 0.725 120.953 120.200 0.046 0.000 2.150 92 E HA -0.134 4.216 4.350 0.000 0.000 0.193 92 E C 2.010 178.542 176.600 -0.113 0.000 0.985 92 E CA 0.888 57.326 56.400 0.064 0.000 0.814 92 E CB -0.092 29.704 29.700 0.159 0.000 0.752 92 E HN 0.387 nan 8.360 nan 0.000 0.466 93 I N 0.391 120.902 120.570 -0.099 0.000 2.179 93 I HA -0.257 3.913 4.170 0.000 0.000 0.242 93 I C 2.384 178.389 176.117 -0.187 0.000 1.088 93 I CA 0.796 62.003 61.300 -0.156 0.000 1.357 93 I CB -0.346 37.606 38.000 -0.081 0.000 1.051 93 I HN -0.060 nan 8.210 nan 0.000 0.409 94 V N 1.106 120.949 119.914 -0.118 0.000 2.295 94 V HA -0.313 3.807 4.120 0.000 0.000 0.246 94 V C 2.746 178.749 176.094 -0.153 0.000 1.049 94 V CA 2.075 64.310 62.300 -0.109 0.000 1.024 94 V CB -1.088 30.703 31.823 -0.055 0.000 0.648 94 V HN 0.507 nan 8.190 nan 0.000 0.447 95 A N -1.100 121.638 122.820 -0.136 0.000 1.908 95 A HA -0.303 4.017 4.320 0.000 0.000 0.218 95 A C 2.431 179.750 177.584 -0.440 0.000 1.181 95 A CA 2.226 54.193 52.037 -0.116 0.000 0.627 95 A CB -1.202 17.867 19.000 0.115 0.000 0.818 95 A HN 0.618 nan 8.150 nan 0.000 0.445 96 C N -0.164 118.600 119.300 -0.892 0.000 2.453 96 C HA -0.089 4.371 4.460 0.000 0.000 0.277 96 C C 3.202 177.758 174.990 -0.723 0.000 1.262 96 C CA 2.211 60.293 59.018 -1.560 0.000 1.718 96 C CB -1.414 25.410 27.740 -1.526 0.000 2.031 96 C HN 0.744 nan 8.230 nan 0.000 0.480 97 T N -1.300 112.992 114.554 -0.437 0.000 2.915 97 T HA -0.167 4.183 4.350 0.000 0.000 0.269 97 T C 1.903 176.481 174.700 -0.203 0.000 1.071 97 T CA 1.615 63.564 62.100 -0.252 0.000 1.132 97 T CB -0.475 68.283 68.868 -0.183 0.000 0.878 97 T HN 0.685 nan 8.240 nan 0.000 0.479 98 K N 1.273 121.544 120.400 -0.215 0.000 2.062 98 K HA 0.154 4.474 4.320 0.000 0.000 0.205 98 K C 2.590 179.075 176.600 -0.191 0.000 1.051 98 K CA 1.012 57.203 56.287 -0.160 0.000 0.941 98 K CB -0.449 31.980 32.500 -0.118 0.000 0.719 98 K HN 0.407 nan 8.250 nan 0.000 0.440 99 A N 0.217 122.885 122.820 -0.253 0.000 1.968 99 A HA -0.002 4.318 4.320 0.000 0.000 0.217 99 A C 0.587 177.773 177.584 -0.664 0.000 1.169 99 A CA 0.800 52.614 52.037 -0.373 0.000 0.638 99 A CB -0.048 18.826 19.000 -0.208 0.000 0.812 99 A HN 0.262 nan 8.150 nan 0.000 0.446 100 F N -0.292 119.503 119.950 -0.258 0.000 2.523 100 F HA 0.306 4.833 4.527 0.000 0.000 0.322 100 F C -1.697 173.987 175.800 -0.193 0.000 1.361 100 F CA -1.738 56.123 58.000 -0.232 0.000 1.151 100 F CB 1.536 40.310 39.000 -0.377 0.000 1.391 100 F HN 0.098 nan 8.300 nan 0.000 0.566 101 P HA -0.094 nan 4.420 nan 0.000 0.226 101 P C 0.323 177.587 177.300 -0.060 0.000 1.153 101 P CA 1.258 64.317 63.100 -0.069 0.000 0.777 101 P CB 0.435 32.089 31.700 -0.076 0.000 0.794 102 D N -0.621 119.766 120.400 -0.022 0.000 2.402 102 D HA 0.253 4.893 4.640 0.000 0.000 0.216 102 D C 0.684 176.949 176.300 -0.058 0.000 1.128 102 D CA -0.003 53.973 54.000 -0.041 0.000 0.833 102 D CB 0.672 41.469 40.800 -0.005 0.000 0.971 102 D HN 0.126 nan 8.370 nan 0.000 0.503 103 A N 0.127 122.922 122.820 -0.041 0.000 2.294 103 A HA 0.510 4.830 4.320 0.000 0.000 0.330 103 A C -0.781 176.698 177.584 -0.175 0.000 1.133 103 A CA -0.506 51.500 52.037 -0.051 0.000 0.836 103 A CB 0.731 19.763 19.000 0.053 0.000 1.190 103 A HN -0.006 nan 8.150 nan 0.000 0.492 104 Y N 0.266 120.449 120.300 -0.195 0.000 2.359 104 Y HA 0.414 4.964 4.550 0.000 0.000 0.330 104 Y C 0.237 176.090 175.900 -0.078 0.000 1.143 104 Y CA 0.546 58.513 58.100 -0.222 0.000 1.318 104 Y CB 1.134 39.381 38.460 -0.356 0.000 1.234 104 Y HN 0.322 nan 8.280 nan 0.000 0.522 105 V N 4.776 124.794 119.914 0.173 0.000 2.686 105 V HA 0.568 4.688 4.120 0.000 0.000 0.306 105 V C -0.734 175.465 176.094 0.174 0.000 1.065 105 V CA -1.171 61.257 62.300 0.213 0.000 0.894 105 V CB 1.919 33.758 31.823 0.026 0.000 1.004 105 V HN 0.782 nan 8.190 nan 0.000 0.424 106 R N 3.745 124.361 120.500 0.193 0.000 2.750 106 R HA 0.856 5.196 4.340 0.000 0.000 0.281 106 R C -1.613 174.592 176.300 -0.159 0.000 0.972 106 R CA -0.882 55.187 56.100 -0.051 0.000 0.912 106 R CB 2.280 32.491 30.300 -0.149 0.000 1.187 106 R HN 0.545 nan 8.270 nan 0.000 0.464 107 L N 3.459 124.451 121.223 -0.385 0.000 2.289 107 L HA 0.523 4.863 4.340 0.000 0.000 0.285 107 L C -0.619 175.977 176.870 -0.458 0.000 1.049 107 L CA -0.392 54.194 54.840 -0.422 0.000 0.804 107 L CB 1.708 43.424 42.059 -0.572 0.000 1.195 107 L HN 0.661 nan 8.230 nan 0.000 0.428 108 V N 2.334 122.046 119.914 -0.336 0.000 3.074 108 V HA 1.059 5.179 4.120 0.000 0.000 0.314 108 V C -0.543 175.295 176.094 -0.426 0.000 1.117 108 V CA -0.211 61.847 62.300 -0.403 0.000 1.014 108 V CB 1.400 32.932 31.823 -0.485 0.000 1.057 108 V HN 1.150 nan 8.190 nan 0.000 0.438 109 A N 1.961 124.488 122.820 -0.488 0.000 2.435 109 A HA 0.939 5.259 4.320 0.000 0.000 0.304 109 A C -1.410 175.814 177.584 -0.600 0.000 1.064 109 A CA -0.484 51.310 52.037 -0.404 0.000 0.727 109 A CB 1.459 20.425 19.000 -0.056 0.000 1.284 109 A HN 0.847 nan 8.150 nan 0.000 0.415 110 F N 0.918 120.836 119.950 -0.053 0.000 2.480 110 F HA 0.487 5.014 4.527 0.000 0.000 0.329 110 F C 0.175 175.946 175.800 -0.048 0.000 1.091 110 F CA -0.595 57.360 58.000 -0.076 0.000 0.972 110 F CB 1.865 40.859 39.000 -0.009 0.000 1.150 110 F HN 0.558 nan 8.300 nan 0.000 0.467 111 D N 1.708 122.144 120.400 0.061 0.000 2.193 111 D HA 0.120 4.760 4.640 0.000 0.000 0.244 111 D C 0.506 176.903 176.300 0.160 0.000 1.064 111 D CA -0.393 53.675 54.000 0.113 0.000 0.845 111 D CB 0.917 41.687 40.800 -0.050 0.000 1.148 111 D HN 0.568 nan 8.370 nan 0.000 0.464 112 N N 3.183 121.997 118.700 0.190 0.000 2.373 112 N HA -0.106 4.634 4.740 0.000 0.000 0.181 112 N C 0.807 176.374 175.510 0.096 0.000 1.082 112 N CA 0.463 53.595 53.050 0.136 0.000 0.885 112 N CB 0.187 38.764 38.487 0.149 0.000 0.977 112 N HN 0.367 nan 8.380 nan 0.000 0.462 113 Q N 1.181 121.044 119.800 0.106 0.000 2.062 113 Q HA 0.092 4.432 4.340 0.000 0.000 0.196 113 Q C 1.394 177.430 176.000 0.060 0.000 0.967 113 Q CA 1.128 56.978 55.803 0.079 0.000 0.832 113 Q CB -0.062 28.732 28.738 0.092 0.000 0.899 113 Q HN 0.482 nan 8.270 nan 0.000 0.442 114 K N 0.765 121.201 120.400 0.061 0.000 2.365 114 K HA -0.030 4.290 4.320 0.000 0.000 0.197 114 K C 0.227 176.845 176.600 0.030 0.000 1.042 114 K CA -0.037 56.272 56.287 0.037 0.000 0.987 114 K CB 0.143 32.658 32.500 0.024 0.000 0.779 114 K HN 0.175 nan 8.250 nan 0.000 0.484 115 Q N 0.980 120.805 119.800 0.042 0.000 2.443 115 Q HA -0.198 4.142 4.340 0.000 0.000 0.362 115 Q C -1.643 174.379 176.000 0.036 0.000 1.423 115 Q CA 0.128 55.952 55.803 0.036 0.000 1.037 115 Q CB -0.878 27.870 28.738 0.017 0.000 1.208 115 Q HN 0.115 nan 8.270 nan 0.000 0.334 116 V N 1.737 121.689 119.914 0.063 0.000 3.167 116 V HA 0.279 4.399 4.120 0.000 0.000 0.293 116 V C -1.054 175.110 176.094 0.116 0.000 1.379 116 V CA -0.482 61.857 62.300 0.066 0.000 1.019 116 V CB 2.163 33.985 31.823 -0.001 0.000 1.115 116 V HN 0.549 nan 8.190 nan 0.000 0.442 117 Q N 3.026 122.915 119.800 0.147 0.000 2.274 117 Q HA 0.231 4.571 4.340 0.000 0.000 0.280 117 Q C 0.268 176.144 176.000 -0.207 0.000 1.047 117 Q CA 0.587 56.367 55.803 -0.040 0.000 0.907 117 Q CB 0.938 29.611 28.738 -0.109 0.000 1.171 117 Q HN 0.781 nan 8.270 nan 0.000 0.381 118 I N 4.082 124.423 120.570 -0.382 0.000 4.070 118 I HA 0.121 4.291 4.170 0.000 0.000 0.328 118 I C -0.452 175.391 176.117 -0.457 0.000 1.298 118 I CA 0.069 61.054 61.300 -0.525 0.000 1.173 118 I CB 0.559 37.955 38.000 -1.006 0.000 1.051 118 I HN 0.795 nan 8.210 nan 0.000 0.409 119 M N -1.291 118.100 119.600 -0.349 0.000 2.833 119 M HA 0.780 5.260 4.480 0.000 0.000 0.270 119 M C -0.829 175.372 176.300 -0.165 0.000 1.209 119 M CA -0.448 54.751 55.300 -0.169 0.000 0.826 119 M CB 1.601 34.211 32.600 0.016 0.000 1.657 119 M HN -0.205 nan 8.290 nan 0.000 0.492 120 G N 1.054 109.820 108.800 -0.058 0.000 2.498 120 G HA2 0.611 4.572 3.960 0.000 0.000 0.301 120 G HA3 0.611 4.572 3.960 0.000 0.000 0.301 120 G C -2.011 172.924 174.900 0.058 0.000 1.577 120 G CA -0.547 44.478 45.100 -0.126 0.000 0.868 120 G HN 1.749 nan 8.290 nan 0.000 0.599 121 F N -0.103 119.828 119.950 -0.032 0.000 2.703 121 F HA 0.760 5.287 4.527 0.000 0.000 0.308 121 F C -1.283 174.535 175.800 0.031 0.000 1.126 121 F CA -1.617 56.409 58.000 0.043 0.000 0.959 121 F CB 1.286 40.423 39.000 0.229 0.000 1.297 121 F HN 0.566 nan 8.300 nan 0.000 0.441 122 L N 2.790 124.135 121.223 0.204 0.000 2.416 122 L HA 0.484 4.824 4.340 0.000 0.000 0.272 122 L C 0.670 177.608 176.870 0.112 0.000 1.161 122 L CA 0.167 55.027 54.840 0.032 0.000 0.845 122 L CB 1.551 43.535 42.059 -0.125 0.000 1.119 122 L HN 0.813 nan 8.230 nan 0.000 0.464 123 V N 1.036 120.953 119.914 0.005 0.000 3.635 123 V HA 0.340 4.460 4.120 0.000 0.000 0.266 123 V C 0.204 176.279 176.094 -0.032 0.000 1.316 123 V CA 0.183 62.500 62.300 0.029 0.000 1.060 123 V CB -0.313 31.500 31.823 -0.016 0.000 0.820 123 V HN 0.856 nan 8.190 nan 0.000 0.447 124 Q N 1.668 121.421 119.800 -0.078 0.000 2.295 124 Q HA 0.533 4.873 4.340 0.000 0.000 0.268 124 Q C -1.139 174.724 176.000 -0.229 0.000 1.010 124 Q CA -0.744 54.977 55.803 -0.136 0.000 0.856 124 Q CB 2.550 31.211 28.738 -0.127 0.000 1.349 124 Q HN 0.710 nan 8.270 nan 0.000 0.412 125 R N 2.247 122.551 120.500 -0.326 0.000 2.711 125 R HA 0.729 5.069 4.340 0.000 0.000 0.284 125 R C -2.671 173.340 176.300 -0.482 0.000 0.968 125 R CA -1.878 53.869 56.100 -0.589 0.000 0.924 125 R CB 1.244 31.213 30.300 -0.551 0.000 1.162 125 R HN 0.301 nan 8.270 nan 0.000 0.465 126 P HA -0.000 nan 4.420 nan 0.000 0.266 126 P C -0.315 176.890 177.300 -0.157 0.000 1.195 126 P CA -0.253 62.664 63.100 -0.306 0.000 0.768 126 P CB 0.615 32.143 31.700 -0.287 0.000 0.838 127 K N 0.444 120.798 120.400 -0.078 0.000 2.515 127 K HA -0.050 4.270 4.320 0.000 0.000 0.196 127 K C 0.964 177.589 176.600 0.042 0.000 1.038 127 K CA 1.279 57.565 56.287 -0.001 0.000 0.967 127 K CB -0.903 31.595 32.500 -0.005 0.000 0.780 127 K HN 0.506 nan 8.250 nan 0.000 0.483 128 T N -1.522 113.046 114.554 0.024 0.000 3.129 128 T HA 0.262 4.612 4.350 0.000 0.000 0.251 128 T C 0.923 175.684 174.700 0.101 0.000 1.117 128 T CA -0.194 61.936 62.100 0.049 0.000 1.034 128 T CB 0.052 68.938 68.868 0.030 0.000 0.968 128 T HN 0.231 nan 8.240 nan 0.000 0.526 129 A N 2.051 124.962 122.820 0.151 0.000 2.492 129 A HA 0.466 4.786 4.320 0.000 0.000 0.254 129 A C 1.089 178.875 177.584 0.336 0.000 1.091 129 A CA -0.601 51.609 52.037 0.288 0.000 0.768 129 A CB 0.217 19.419 19.000 0.335 0.000 1.028 129 A HN 0.328 nan 8.150 nan 0.000 0.498 130 R N 1.823 122.456 120.500 0.222 0.000 2.508 130 R HA 0.064 4.404 4.340 0.000 0.000 0.300 130 R C -0.564 175.766 176.300 0.049 0.000 0.970 130 R CA 0.418 56.555 56.100 0.062 0.000 1.102 130 R CB 0.305 30.621 30.300 0.026 0.000 1.246 130 R HN 0.858 nan 8.270 nan 0.000 0.539 131 D N 0.218 120.754 120.400 0.226 0.000 2.388 131 D HA 0.018 4.658 4.640 0.000 0.000 0.221 131 D C 0.301 176.746 176.300 0.242 0.000 1.133 131 D CA -0.410 53.700 54.000 0.182 0.000 0.831 131 D CB -0.420 40.497 40.800 0.194 0.000 0.962 131 D HN 0.171 nan 8.370 nan 0.000 0.502 132 F N -1.233 118.762 119.950 0.074 0.000 2.588 132 F HA 0.716 5.243 4.527 0.000 0.000 0.314 132 F C -0.748 175.051 175.800 -0.002 0.000 1.069 132 F CA -1.214 56.821 58.000 0.058 0.000 0.931 132 F CB 1.407 40.489 39.000 0.137 0.000 1.260 132 F HN -0.376 nan 8.300 nan 0.000 0.465 133 Q N 2.800 122.576 119.800 -0.040 0.000 2.266 133 Q HA 0.480 4.820 4.340 0.000 0.000 0.261 133 Q C -2.582 173.413 176.000 -0.008 0.000 0.985 133 Q CA -2.158 53.548 55.803 -0.162 0.000 0.873 133 Q CB 1.924 30.546 28.738 -0.193 0.000 1.306 133 Q HN 0.485 nan 8.270 nan 0.000 0.447 134 P HA 0.068 nan 4.420 nan 0.000 0.272 134 P C 0.009 177.300 177.300 -0.015 0.000 1.223 134 P CA 0.076 63.191 63.100 0.024 0.000 0.784 134 P CB 0.689 32.383 31.700 -0.011 0.000 0.923 135 A N 3.331 126.161 122.820 0.018 0.000 1.927 135 A HA -0.261 4.060 4.320 0.000 0.000 0.220 135 A C 1.754 179.328 177.584 -0.016 0.000 1.185 135 A CA 2.273 54.317 52.037 0.011 0.000 0.639 135 A CB -1.404 17.625 19.000 0.048 0.000 0.820 135 A HN 0.761 nan 8.150 nan 0.000 0.451 136 N N -1.032 117.659 118.700 -0.016 0.000 2.515 136 N HA -0.053 4.687 4.740 0.000 0.000 0.185 136 N C 0.791 176.267 175.510 -0.057 0.000 1.109 136 N CA 0.924 53.961 53.050 -0.021 0.000 0.903 136 N CB -0.129 38.352 38.487 -0.009 0.000 0.969 136 N HN 0.478 nan 8.380 nan 0.000 0.450 137 K N 0.174 120.516 120.400 -0.096 0.000 2.414 137 K HA 0.264 4.584 4.320 0.000 0.000 0.204 137 K C 1.020 177.484 176.600 -0.227 0.000 1.026 137 K CA -0.276 55.931 56.287 -0.133 0.000 1.108 137 K CB 0.674 33.100 32.500 -0.123 0.000 0.855 137 K HN 0.163 nan 8.250 nan 0.000 0.517 138 R N 0.721 121.036 120.500 -0.309 0.000 2.148 138 R HA -0.012 4.328 4.340 0.000 0.000 0.223 138 R C 0.893 176.739 176.300 -0.757 0.000 1.088 138 R CA 0.733 56.446 56.100 -0.646 0.000 0.985 138 R CB 0.186 29.986 30.300 -0.833 0.000 0.880 138 R HN 0.050 nan 8.270 nan 0.000 0.451 139 S N -0.320 115.173 115.700 -0.346 0.000 2.568 139 S HA 0.607 5.077 4.470 0.000 0.000 0.293 139 S C -0.154 174.403 174.600 -0.071 0.000 1.089 139 S CA -0.933 57.189 58.200 -0.130 0.000 0.945 139 S CB 2.311 65.576 63.200 0.109 0.000 1.077 139 S HN 0.010 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.894 119.914 -0.033 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 140 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556