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_P 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 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.346 55.300 0.076 0.000 0.988 2 M CB 0.000 32.649 32.600 0.082 0.000 1.302 3 V N 1.898 121.868 119.914 0.095 0.000 2.370 3 V HA 0.306 4.426 4.120 0.000 0.000 0.283 3 V C -0.535 175.652 176.094 0.154 0.000 1.023 3 V CA -0.385 61.987 62.300 0.120 0.000 0.857 3 V CB 1.561 33.426 31.823 0.070 0.000 0.985 3 V HN 0.826 nan 8.190 nan 0.000 0.443 4 W N 4.252 125.565 121.300 0.020 0.000 2.381 4 W HA 0.095 4.755 4.660 0.000 0.000 0.321 4 W C 0.574 177.103 176.519 0.016 0.000 1.407 4 W CA 0.238 57.599 57.345 0.026 0.000 1.274 4 W CB 1.066 30.550 29.460 0.041 0.000 1.310 4 W HN 0.586 nan 8.180 nan 0.000 0.551 5 T N 8.013 122.382 114.554 -0.308 0.000 2.870 5 T HA 0.109 4.459 4.350 0.000 0.000 0.300 5 T C -1.054 173.592 174.700 -0.090 0.000 0.989 5 T CA -1.215 60.777 62.100 -0.179 0.000 1.139 5 T CB 1.215 69.946 68.868 -0.229 0.000 0.920 5 T HN 0.368 nan 8.240 nan 0.000 0.537 6 P HA 0.160 nan 4.420 nan 0.000 0.251 6 P C -0.173 177.121 177.300 -0.010 0.000 1.223 6 P CA 0.080 63.198 63.100 0.030 0.000 0.796 6 P CB 0.240 31.966 31.700 0.043 0.000 1.068 7 V N 1.368 121.257 119.914 -0.041 0.000 2.383 7 V HA 0.205 4.325 4.120 0.000 0.000 0.275 7 V C 0.313 176.371 176.094 -0.061 0.000 1.036 7 V CA -0.613 61.660 62.300 -0.044 0.000 0.889 7 V CB -0.398 31.398 31.823 -0.045 0.000 0.985 7 V HN 0.153 nan 8.190 nan 0.000 0.459 8 N N 3.926 122.601 118.700 -0.043 0.000 2.688 8 N HA -0.235 4.505 4.740 0.000 0.000 0.258 8 N C 0.299 175.788 175.510 -0.035 0.000 1.016 8 N CA 0.878 53.908 53.050 -0.033 0.000 0.747 8 N CB -0.795 37.663 38.487 -0.049 0.000 0.895 8 N HN 0.879 nan 8.380 nan 0.000 0.543 9 N N -0.004 118.682 118.700 -0.024 0.000 2.517 9 N HA 0.027 4.767 4.740 0.000 0.000 0.285 9 N C -0.792 174.741 175.510 0.037 0.000 1.528 9 N CA -0.441 52.595 53.050 -0.024 0.000 0.892 9 N CB 0.324 38.743 38.487 -0.113 0.000 1.356 9 N HN 0.103 nan 8.380 nan 0.000 0.495 10 K N 0.950 121.385 120.400 0.058 0.000 2.414 10 K HA 0.116 4.436 4.320 0.000 0.000 0.272 10 K C 0.333 177.030 176.600 0.161 0.000 0.993 10 K CA 0.337 56.639 56.287 0.024 0.000 0.964 10 K CB 0.906 33.337 32.500 -0.115 0.000 0.925 10 K HN 0.250 nan 8.250 nan 0.000 0.487 11 M N 1.083 120.766 119.600 0.138 0.000 2.861 11 M HA 0.390 4.871 4.480 0.000 0.000 0.294 11 M C -0.177 176.277 176.300 0.257 0.000 1.185 11 M CA -0.547 54.869 55.300 0.194 0.000 0.809 11 M CB 0.512 33.193 32.600 0.136 0.000 1.722 11 M HN 0.476 nan 8.290 nan 0.000 0.496 12 F N 0.718 120.769 119.950 0.168 0.000 2.556 12 F HA 0.210 4.737 4.527 0.000 0.000 0.384 12 F C 0.250 176.095 175.800 0.075 0.000 1.493 12 F CA -0.046 58.031 58.000 0.129 0.000 1.119 12 F CB 0.443 39.516 39.000 0.123 0.000 1.280 12 F HN 0.526 nan 8.300 nan 0.000 0.525 13 E N -0.946 119.333 120.200 0.132 0.000 3.365 13 E HA -0.258 4.092 4.350 0.000 0.000 0.286 13 E C 0.045 176.700 176.600 0.092 0.000 1.466 13 E CA 1.238 57.677 56.400 0.065 0.000 1.995 13 E CB -1.070 28.607 29.700 -0.038 0.000 1.981 13 E HN 0.207 nan 8.360 nan 0.000 0.495 14 T N 1.011 115.540 114.554 -0.043 0.000 2.866 14 T HA 0.189 4.539 4.350 0.000 0.000 0.293 14 T C 0.937 175.563 174.700 -0.125 0.000 1.005 14 T CA 1.289 63.245 62.100 -0.240 0.000 1.162 14 T CB -0.573 67.999 68.868 -0.494 0.000 0.968 14 T HN 0.445 nan 8.240 nan 0.000 0.530 15 F N 0.102 120.124 119.950 0.121 0.000 2.544 15 F HA -0.312 4.215 4.527 0.000 0.000 0.389 15 F C 1.999 177.884 175.800 0.142 0.000 0.588 15 F CA 0.451 58.502 58.000 0.085 0.000 1.461 15 F CB -2.137 36.843 39.000 -0.034 0.000 1.995 15 F HN 0.667 nan 8.300 nan 0.000 0.282 16 S N -1.011 114.904 115.700 0.358 0.000 2.561 16 S HA -0.062 4.408 4.470 0.000 0.000 0.225 16 S C 0.877 175.610 174.600 0.222 0.000 0.977 16 S CA 0.912 59.283 58.200 0.286 0.000 0.926 16 S CB -0.363 63.010 63.200 0.289 0.000 0.769 16 S HN 0.520 nan 8.310 nan 0.000 0.533 17 Y N 1.303 121.719 120.300 0.193 0.000 2.457 17 Y HA 0.503 5.053 4.550 0.000 0.000 0.263 17 Y C 0.794 176.794 175.900 0.165 0.000 1.164 17 Y CA -0.555 57.662 58.100 0.195 0.000 1.274 17 Y CB 0.025 38.582 38.460 0.162 0.000 1.097 17 Y HN 0.219 nan 8.280 nan 0.000 0.523 18 L N 0.552 121.935 121.223 0.267 0.000 2.400 18 L HA 0.397 4.738 4.340 0.000 0.000 0.264 18 L C -2.025 174.910 176.870 0.109 0.000 1.061 18 L CA -2.252 52.686 54.840 0.162 0.000 0.799 18 L CB 0.600 42.725 42.059 0.110 0.000 1.240 18 L HN -0.132 nan 8.230 nan 0.000 0.461 19 P HA 0.108 nan 4.420 nan 0.000 0.267 19 P C -2.458 174.857 177.300 0.026 0.000 1.200 19 P CA -0.787 62.338 63.100 0.043 0.000 0.772 19 P CB -0.422 31.290 31.700 0.020 0.000 0.855 20 P HA -0.019 nan 4.420 nan 0.000 0.264 20 P C -0.306 176.985 177.300 -0.016 0.000 1.179 20 P CA 0.476 63.589 63.100 0.021 0.000 0.763 20 P CB 0.208 31.926 31.700 0.029 0.000 0.806 21 L N 2.397 123.598 121.223 -0.036 0.000 2.410 21 L HA 0.137 4.477 4.340 0.000 0.000 0.273 21 L C 1.481 178.320 176.870 -0.051 0.000 1.144 21 L CA -0.288 54.500 54.840 -0.088 0.000 0.863 21 L CB -0.104 41.862 42.059 -0.156 0.000 1.140 21 L HN 0.467 nan 8.230 nan 0.000 0.463 22 T N -1.945 112.573 114.554 -0.060 0.000 2.813 22 T HA 0.039 4.389 4.350 0.000 0.000 0.297 22 T C 0.874 175.556 174.700 -0.031 0.000 1.036 22 T CA -0.792 61.285 62.100 -0.038 0.000 1.044 22 T CB 1.000 69.844 68.868 -0.040 0.000 0.993 22 T HN 0.517 nan 8.240 nan 0.000 0.535 23 D N 0.197 120.588 120.400 -0.015 0.000 2.158 23 D HA -0.137 4.503 4.640 0.000 0.000 0.197 23 D C 1.798 178.094 176.300 -0.008 0.000 0.995 23 D CA 1.519 55.517 54.000 -0.003 0.000 0.846 23 D CB -0.212 40.587 40.800 -0.002 0.000 0.941 23 D HN 0.887 nan 8.370 nan 0.000 0.456 24 E N 0.178 120.365 120.200 -0.021 0.000 2.153 24 E HA -0.172 4.178 4.350 0.000 0.000 0.194 24 E C 1.851 178.424 176.600 -0.044 0.000 0.988 24 E CA 0.760 57.145 56.400 -0.026 0.000 0.811 24 E CB 0.161 29.844 29.700 -0.028 0.000 0.746 24 E HN 0.344 nan 8.360 nan 0.000 0.466 25 Q N -0.236 119.521 119.800 -0.072 0.000 2.212 25 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 25 Q C 2.195 178.110 176.000 -0.142 0.000 0.950 25 Q CA 0.657 56.381 55.803 -0.133 0.000 0.863 25 Q CB 0.209 28.839 28.738 -0.181 0.000 0.944 25 Q HN 0.361 nan 8.270 nan 0.000 0.465 26 I N 0.654 121.185 120.570 -0.065 0.000 2.252 26 I HA -0.242 3.928 4.170 0.000 0.000 0.245 26 I C 2.390 178.562 176.117 0.091 0.000 1.102 26 I CA 0.916 62.242 61.300 0.043 0.000 1.385 26 I CB -0.330 37.746 38.000 0.127 0.000 1.064 26 I HN 0.137 nan 8.210 nan 0.000 0.414 27 A N 0.766 123.615 122.820 0.049 0.000 1.940 27 A HA -0.195 4.125 4.320 0.000 0.000 0.219 27 A C 2.504 180.120 177.584 0.054 0.000 1.176 27 A CA 1.958 54.027 52.037 0.053 0.000 0.631 27 A CB -0.757 18.260 19.000 0.029 0.000 0.814 27 A HN 0.450 nan 8.150 nan 0.000 0.446 28 A N -1.316 121.515 122.820 0.018 0.000 1.929 28 A HA -0.119 4.201 4.320 0.000 0.000 0.216 28 A C 2.103 179.728 177.584 0.067 0.000 1.176 28 A CA 1.472 53.519 52.037 0.016 0.000 0.628 28 A CB -0.378 18.596 19.000 -0.044 0.000 0.816 28 A HN 0.479 nan 8.150 nan 0.000 0.444 29 Q N -0.102 119.736 119.800 0.064 0.000 2.084 29 Q HA -0.104 4.237 4.340 0.000 0.000 0.202 29 Q C 2.323 178.515 176.000 0.320 0.000 0.978 29 Q CA 1.597 57.520 55.803 0.199 0.000 0.844 29 Q CB -0.870 27.979 28.738 0.185 0.000 0.898 29 Q HN 0.487 nan 8.270 nan 0.000 0.426 30 V N 1.928 121.992 119.914 0.251 0.000 2.343 30 V HA -0.240 3.880 4.120 0.000 0.000 0.247 30 V C 1.795 177.983 176.094 0.157 0.000 1.051 30 V CA 1.986 64.405 62.300 0.199 0.000 1.036 30 V CB -0.592 31.316 31.823 0.142 0.000 0.654 30 V HN 0.233 nan 8.190 nan 0.000 0.451 31 D N -1.017 119.463 120.400 0.133 0.000 2.149 31 D HA -0.213 4.427 4.640 0.000 0.000 0.198 31 D C 1.942 178.311 176.300 0.115 0.000 0.990 31 D CA 1.527 55.586 54.000 0.099 0.000 0.839 31 D CB -0.274 40.575 40.800 0.081 0.000 0.948 31 D HN 0.575 nan 8.370 nan 0.000 0.460 32 Y N 1.265 121.590 120.300 0.043 0.000 2.200 32 Y HA -0.127 4.424 4.550 0.000 0.000 0.290 32 Y C 2.197 178.095 175.900 -0.003 0.000 1.137 32 Y CA 0.985 59.103 58.100 0.030 0.000 1.163 32 Y CB -0.350 38.178 38.460 0.113 0.000 0.988 32 Y HN -0.079 nan 8.280 nan 0.000 0.518 33 I N -1.280 119.381 120.570 0.151 0.000 2.163 33 I HA -0.343 3.827 4.170 0.000 0.000 0.243 33 I C 2.218 178.281 176.117 -0.089 0.000 1.085 33 I CA 1.502 62.884 61.300 0.137 0.000 1.347 33 I CB -0.679 37.470 38.000 0.248 0.000 1.044 33 I HN 0.044 nan 8.210 nan 0.000 0.408 34 V N 0.923 120.810 119.914 -0.045 0.000 2.307 34 V HA -0.236 3.884 4.120 0.000 0.000 0.245 34 V C 2.699 178.696 176.094 -0.161 0.000 1.045 34 V CA 1.858 64.117 62.300 -0.067 0.000 1.024 34 V CB -0.968 30.848 31.823 -0.011 0.000 0.651 34 V HN 0.495 nan 8.190 nan 0.000 0.449 35 A N 0.027 122.734 122.820 -0.188 0.000 2.024 35 A HA -0.212 4.109 4.320 0.000 0.000 0.220 35 A C 1.943 179.294 177.584 -0.389 0.000 1.164 35 A CA 1.895 53.798 52.037 -0.224 0.000 0.643 35 A CB -0.509 18.394 19.000 -0.161 0.000 0.806 35 A HN 0.612 nan 8.150 nan 0.000 0.451 36 N N -1.192 117.097 118.700 -0.684 0.000 2.280 36 N HA 0.120 4.860 4.740 0.000 0.000 0.192 36 N C 1.020 176.004 175.510 -0.876 0.000 1.109 36 N CA 0.864 53.287 53.050 -1.045 0.000 0.855 36 N CB 0.440 37.623 38.487 -2.174 0.000 0.974 36 N HN 0.590 nan 8.380 nan 0.000 0.482 37 G N 0.756 109.261 108.800 -0.492 0.000 2.160 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.251 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.251 37 G C -0.229 174.649 174.900 -0.037 0.000 1.008 37 G CA -0.153 44.820 45.100 -0.211 0.000 0.724 37 G HN 0.206 nan 8.290 nan 0.000 0.514 38 W N -0.527 120.769 121.300 -0.005 0.000 2.215 38 W HA 0.663 5.323 4.660 0.000 0.000 0.342 38 W C 0.751 177.295 176.519 0.041 0.000 1.237 38 W CA -1.665 55.693 57.345 0.022 0.000 1.283 38 W CB 0.209 29.663 29.460 -0.010 0.000 1.131 38 W HN 0.056 nan 8.180 nan 0.000 0.606 39 I N 4.145 124.910 120.570 0.325 0.000 2.301 39 I HA 0.131 4.301 4.170 0.000 0.000 0.292 39 I C -1.951 174.229 176.117 0.105 0.000 1.046 39 I CA -1.767 59.650 61.300 0.195 0.000 1.282 39 I CB 0.349 38.482 38.000 0.222 0.000 1.409 39 I HN -0.174 nan 8.210 nan 0.000 0.484 40 P HA 0.204 nan 4.420 nan 0.000 0.274 40 P C -0.767 176.519 177.300 -0.023 0.000 1.231 40 P CA -0.419 62.680 63.100 -0.002 0.000 0.790 40 P CB 0.979 32.697 31.700 0.030 0.000 0.951 41 C N 2.682 121.952 119.300 -0.049 0.000 3.283 41 C HA 0.546 5.006 4.460 0.000 0.000 0.359 41 C C -1.780 173.225 174.990 0.025 0.000 1.160 41 C CA -0.485 58.552 59.018 0.032 0.000 1.232 41 C CB 0.105 27.927 27.740 0.138 0.000 1.571 41 C HN 0.446 nan 8.230 nan 0.000 0.522 42 L N 3.847 125.159 121.223 0.149 0.000 2.329 42 L HA 0.681 5.021 4.340 0.000 0.000 0.279 42 L C -0.110 176.937 176.870 0.295 0.000 1.014 42 L CA -0.122 54.815 54.840 0.162 0.000 0.814 42 L CB 1.731 43.876 42.059 0.145 0.000 1.257 42 L HN 0.677 nan 8.230 nan 0.000 0.424 43 E N 2.519 122.880 120.200 0.269 0.000 2.299 43 E HA 0.697 5.048 4.350 0.000 0.000 0.265 43 E C -1.548 175.386 176.600 0.556 0.000 0.911 43 E CA -0.694 55.928 56.400 0.369 0.000 0.789 43 E CB 2.950 32.808 29.700 0.264 0.000 1.246 43 E HN 0.381 nan 8.360 nan 0.000 0.427 44 F N -1.099 119.033 119.950 0.304 0.000 2.678 44 F HA 0.855 5.382 4.527 0.000 0.000 0.308 44 F C -1.661 173.956 175.800 -0.305 0.000 1.118 44 F CA -0.994 57.026 58.000 0.033 0.000 0.959 44 F CB 1.318 40.228 39.000 -0.150 0.000 1.305 44 F HN 0.510 nan 8.300 nan 0.000 0.443 45 A N 1.596 124.069 122.820 -0.578 0.000 2.547 45 A HA 0.591 4.911 4.320 0.000 0.000 0.297 45 A C -0.964 176.398 177.584 -0.369 0.000 1.056 45 A CA -0.708 50.885 52.037 -0.742 0.000 0.688 45 A CB 1.307 19.392 19.000 -1.525 0.000 1.282 45 A HN 1.045 nan 8.150 nan 0.000 0.400 46 E N 1.473 121.557 120.200 -0.193 0.000 2.409 46 E HA 0.445 4.795 4.350 0.000 0.000 0.257 46 E C 1.162 177.757 176.600 -0.009 0.000 1.150 46 E CA -0.068 56.308 56.400 -0.040 0.000 0.942 46 E CB 0.701 30.404 29.700 0.005 0.000 0.979 46 E HN 0.878 nan 8.360 nan 0.000 0.447 47 A N 2.074 124.962 122.820 0.112 0.000 1.917 47 A HA -0.256 4.064 4.320 0.000 0.000 0.219 47 A C 1.615 179.261 177.584 0.102 0.000 1.182 47 A CA 2.052 54.226 52.037 0.228 0.000 0.633 47 A CB -0.762 18.384 19.000 0.243 0.000 0.819 47 A HN 0.741 nan 8.150 nan 0.000 0.448 48 D N -0.408 120.030 120.400 0.062 0.000 2.310 48 D HA -0.052 4.588 4.640 0.000 0.000 0.212 48 D C 1.153 177.459 176.300 0.010 0.000 0.965 48 D CA 0.882 54.913 54.000 0.051 0.000 0.879 48 D CB -0.000 40.827 40.800 0.045 0.000 0.921 48 D HN 0.388 nan 8.370 nan 0.000 0.510 49 K N -0.114 120.245 120.400 -0.069 0.000 2.399 49 K HA 0.342 4.662 4.320 0.000 0.000 0.204 49 K C 1.175 177.650 176.600 -0.209 0.000 1.023 49 K CA -0.087 56.132 56.287 -0.113 0.000 1.127 49 K CB 1.305 33.711 32.500 -0.158 0.000 0.856 49 K HN -0.032 nan 8.250 nan 0.000 0.514 50 A N 0.211 122.873 122.820 -0.265 0.000 1.935 50 A HA 0.065 4.385 4.320 0.000 0.000 0.214 50 A C 0.366 177.743 177.584 -0.344 0.000 1.178 50 A CA 0.740 52.504 52.037 -0.456 0.000 0.640 50 A CB -0.038 18.382 19.000 -0.967 0.000 0.825 50 A HN 0.186 nan 8.150 nan 0.000 0.447 51 Y N -1.564 118.713 120.300 -0.039 0.000 2.446 51 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 51 Y C 0.486 176.359 175.900 -0.046 0.000 1.055 51 Y CA -1.058 56.983 58.100 -0.097 0.000 1.101 51 Y CB 1.391 39.775 38.460 -0.127 0.000 1.221 51 Y HN -0.113 nan 8.280 nan 0.000 0.460 52 V N 3.483 123.443 119.914 0.076 0.000 2.752 52 V HA 0.045 4.165 4.120 0.000 0.000 0.306 52 V C 0.168 176.305 176.094 0.071 0.000 1.099 52 V CA 1.022 63.330 62.300 0.013 0.000 1.240 52 V CB 0.160 31.878 31.823 -0.174 0.000 0.887 52 V HN 0.937 nan 8.190 nan 0.000 0.499 53 S N 3.876 119.647 115.700 0.119 0.000 2.752 53 S HA 0.528 4.998 4.470 0.000 0.000 0.284 53 S C -0.191 174.516 174.600 0.178 0.000 1.189 53 S CA -0.800 57.480 58.200 0.132 0.000 0.835 53 S CB 1.858 65.118 63.200 0.099 0.000 1.192 53 S HN 0.539 nan 8.310 nan 0.000 0.506 54 N N 0.520 119.299 118.700 0.131 0.000 2.159 54 N HA 0.099 4.839 4.740 0.000 0.000 0.217 54 N C 1.284 176.812 175.510 0.031 0.000 1.223 54 N CA 0.385 53.503 53.050 0.113 0.000 0.896 54 N CB 0.254 38.792 38.487 0.084 0.000 1.064 54 N HN 0.804 nan 8.380 nan 0.000 0.518 55 E N 0.776 120.996 120.200 0.034 0.000 2.171 55 E HA -0.105 4.245 4.350 0.000 0.000 0.197 55 E C 0.869 177.408 176.600 -0.103 0.000 0.997 55 E CA 1.184 57.572 56.400 -0.020 0.000 0.810 55 E CB -0.334 29.371 29.700 0.009 0.000 0.738 55 E HN -0.023 nan 8.360 nan 0.000 0.467 56 S N 1.116 116.749 115.700 -0.113 0.000 2.453 56 S HA 0.115 4.586 4.470 0.000 0.000 0.231 56 S C 1.974 176.046 174.600 -0.881 0.000 1.005 56 S CA 0.671 58.690 58.200 -0.302 0.000 0.949 56 S CB -0.100 63.041 63.200 -0.098 0.000 0.774 56 S HN 0.537 nan 8.310 nan 0.000 0.510 57 A N 1.162 123.454 122.820 -0.881 0.000 2.178 57 A HA 0.062 4.383 4.320 0.000 0.000 0.218 57 A C 1.867 179.077 177.584 -0.623 0.000 1.157 57 A CA 0.558 51.893 52.037 -1.171 0.000 0.689 57 A CB -0.643 18.076 19.000 -0.469 0.000 0.787 57 A HN 0.527 nan 8.150 nan 0.000 0.465 58 I N -0.800 119.536 120.570 -0.390 0.000 2.567 58 I HA -0.219 3.951 4.170 0.000 0.000 0.257 58 I C 2.109 178.130 176.117 -0.160 0.000 1.184 58 I CA 1.091 62.270 61.300 -0.200 0.000 1.451 58 I CB -0.004 37.921 38.000 -0.125 0.000 1.089 58 I HN 0.288 nan 8.210 nan 0.000 0.441 59 R N -0.536 119.826 120.500 -0.232 0.000 2.317 59 R HA 0.168 4.508 4.340 0.000 0.000 0.208 59 R C 0.118 176.518 176.300 0.166 0.000 0.914 59 R CA -0.074 56.002 56.100 -0.040 0.000 1.060 59 R CB 0.038 30.334 30.300 -0.007 0.000 1.015 59 R HN 0.232 nan 8.270 nan 0.000 0.498 60 F N -0.418 119.471 119.950 -0.101 0.000 2.378 60 F HA 0.332 4.859 4.527 0.000 0.000 0.325 60 F C 1.683 177.438 175.800 -0.074 0.000 1.097 60 F CA -1.303 56.630 58.000 -0.111 0.000 1.079 60 F CB 0.969 39.875 39.000 -0.157 0.000 1.240 60 F HN -0.009 nan 8.300 nan 0.000 0.519 61 G N 0.050 108.922 108.800 0.119 0.000 2.803 61 G HA2 0.005 3.965 3.960 0.000 0.000 0.177 61 G HA3 0.005 3.965 3.960 0.000 0.000 0.177 61 G C -0.007 174.925 174.900 0.053 0.000 1.629 61 G CA -0.422 44.708 45.100 0.050 0.000 1.077 61 G HN 0.501 nan 8.290 nan 0.000 0.556 62 S N 0.518 116.224 115.700 0.011 0.000 2.849 62 S HA 0.248 4.718 4.470 0.000 0.000 0.244 62 S C 0.728 175.317 174.600 -0.017 0.000 1.297 62 S CA -0.119 58.086 58.200 0.008 0.000 1.241 62 S CB -0.073 63.126 63.200 -0.001 0.000 0.958 62 S HN 0.776 nan 8.310 nan 0.000 0.489 63 V N -1.030 118.860 119.914 -0.039 0.000 2.988 63 V HA 0.298 4.418 4.120 0.000 0.000 0.356 63 V C 1.189 177.216 176.094 -0.112 0.000 1.380 63 V CA -0.060 62.165 62.300 -0.125 0.000 1.184 63 V CB -0.250 31.422 31.823 -0.251 0.000 1.204 63 V HN 0.480 nan 8.190 nan 0.000 0.530 64 S N -1.323 114.407 115.700 0.050 0.000 2.562 64 S HA 0.061 4.531 4.470 0.000 0.000 0.221 64 S C 0.867 175.481 174.600 0.023 0.000 0.975 64 S CA 0.196 58.484 58.200 0.147 0.000 0.918 64 S CB -0.907 62.404 63.200 0.185 0.000 0.772 64 S HN 0.608 nan 8.310 nan 0.000 0.531 65 C N 2.488 121.780 119.300 -0.014 0.000 2.519 65 C HA 0.203 4.663 4.460 0.000 0.000 0.402 65 C C 1.442 176.397 174.990 -0.059 0.000 1.475 65 C CA -0.026 58.970 59.018 -0.036 0.000 1.504 65 C CB -2.018 25.711 27.740 -0.017 0.000 2.454 65 C HN 0.825 nan 8.230 nan 0.000 0.615 66 L N 2.471 123.616 121.223 -0.131 0.000 4.040 66 L HA -0.240 4.100 4.340 0.000 0.000 0.410 66 L C -0.097 176.667 176.870 -0.177 0.000 1.187 66 L CA 0.432 55.205 54.840 -0.112 0.000 0.956 66 L CB -1.614 40.456 42.059 0.018 0.000 2.022 66 L HN 0.831 nan 8.230 nan 0.000 0.897 67 Y N -0.009 120.029 120.300 -0.436 0.000 2.341 67 Y HA 0.621 5.171 4.550 0.000 0.000 0.337 67 Y C -0.303 175.253 175.900 -0.573 0.000 1.014 67 Y CA -0.559 57.376 58.100 -0.275 0.000 1.111 67 Y CB 0.903 39.370 38.460 0.012 0.000 1.194 67 Y HN 0.009 nan 8.280 nan 0.000 0.462 68 Y N 3.401 123.388 120.300 -0.521 0.000 2.513 68 Y HA 0.271 4.821 4.550 0.000 0.000 0.340 68 Y C -0.541 175.067 175.900 -0.486 0.000 1.055 68 Y CA -1.456 56.468 58.100 -0.293 0.000 1.020 68 Y CB 1.399 39.772 38.460 -0.145 0.000 1.301 68 Y HN 0.559 nan 8.280 nan 0.000 0.453 69 D N 2.169 122.553 120.400 -0.027 0.000 2.329 69 D HA 0.135 4.775 4.640 0.000 0.000 0.246 69 D C -0.055 176.277 176.300 0.053 0.000 1.111 69 D CA 0.278 54.288 54.000 0.017 0.000 0.941 69 D CB 0.716 41.593 40.800 0.128 0.000 1.169 69 D HN 0.691 nan 8.370 nan 0.000 0.441 70 N N 0.364 119.114 118.700 0.083 0.000 2.850 70 N HA -0.187 4.553 4.740 0.000 0.000 0.249 70 N C 0.921 176.521 175.510 0.151 0.000 1.060 70 N CA 0.542 53.679 53.050 0.145 0.000 0.825 70 N CB -0.849 37.715 38.487 0.128 0.000 1.132 70 N HN 0.478 nan 8.380 nan 0.000 0.564 71 R N -0.549 119.949 120.500 -0.004 0.000 2.062 71 R HA 0.021 4.361 4.340 0.000 0.000 0.229 71 R C 0.100 176.312 176.300 -0.146 0.000 1.128 71 R CA 0.864 56.868 56.100 -0.159 0.000 0.960 71 R CB -0.088 30.035 30.300 -0.295 0.000 0.855 71 R HN 0.175 nan 8.270 nan 0.000 0.432 72 Y N 0.088 120.416 120.300 0.046 0.000 2.544 72 Y HA -0.104 4.446 4.550 0.000 0.000 0.330 72 Y C 0.353 176.421 175.900 0.281 0.000 1.136 72 Y CA -0.209 57.944 58.100 0.088 0.000 1.417 72 Y CB 0.110 38.603 38.460 0.055 0.000 1.229 72 Y HN 0.016 nan 8.280 nan 0.000 0.532 73 W N 0.691 122.037 121.300 0.077 0.000 2.767 73 W HA 0.445 5.105 4.660 0.000 0.000 0.375 73 W C -0.230 176.193 176.519 -0.160 0.000 1.461 73 W CA -1.446 55.858 57.345 -0.068 0.000 1.415 73 W CB 0.286 29.695 29.460 -0.085 0.000 1.581 73 W HN 0.140 nan 8.180 nan 0.000 0.672 74 T N 2.445 116.871 114.554 -0.213 0.000 2.780 74 T HA 0.255 4.605 4.350 0.000 0.000 0.294 74 T C 0.188 174.683 174.700 -0.341 0.000 0.949 74 T CA -0.518 61.303 62.100 -0.464 0.000 1.074 74 T CB 0.330 68.613 68.868 -0.975 0.000 0.910 74 T HN 0.209 nan 8.240 nan 0.000 0.501 75 M N 4.381 123.947 119.600 -0.056 0.000 2.252 75 M HA 0.118 4.598 4.480 0.000 0.000 0.348 75 M C -0.329 176.175 176.300 0.340 0.000 1.334 75 M CA -0.202 55.183 55.300 0.140 0.000 1.071 75 M CB 0.419 33.083 32.600 0.105 0.000 1.763 75 M HN 0.696 nan 8.290 nan 0.000 0.452 76 W N 8.685 130.178 121.300 0.321 0.000 2.342 76 W HA 0.220 4.880 4.660 0.000 0.000 0.310 76 W C -0.152 176.483 176.519 0.194 0.000 1.128 76 W CA -0.320 57.242 57.345 0.362 0.000 1.322 76 W CB 0.481 30.115 29.460 0.290 0.000 1.251 76 W HN 0.897 nan 8.180 nan 0.000 0.439 77 K N 1.798 121.963 120.400 -0.393 0.000 1.791 77 K HA -0.301 4.020 4.320 0.000 0.000 0.140 77 K C -0.387 176.176 176.600 -0.062 0.000 1.312 77 K CA 1.487 57.588 56.287 -0.310 0.000 0.382 77 K CB -1.359 30.904 32.500 -0.396 0.000 0.635 77 K HN 0.535 nan 8.250 nan 0.000 0.838 78 L N 1.032 122.244 121.223 -0.018 0.000 2.309 78 L HA 0.486 4.826 4.340 0.000 0.000 0.261 78 L C -2.421 174.425 176.870 -0.041 0.000 1.021 78 L CA -2.322 52.529 54.840 0.019 0.000 0.823 78 L CB 1.823 43.925 42.059 0.072 0.000 1.366 78 L HN 0.332 nan 8.230 nan 0.000 0.423 79 P HA 0.078 nan 4.420 nan 0.000 0.265 79 P C -0.660 176.275 177.300 -0.608 0.000 1.193 79 P CA 0.299 63.164 63.100 -0.393 0.000 0.765 79 P CB 0.296 31.574 31.700 -0.703 0.000 0.823 80 M N 3.359 122.778 119.600 -0.302 0.000 3.436 80 M HA 0.193 4.673 4.480 0.000 0.000 0.240 80 M C -0.421 175.816 176.300 -0.105 0.000 1.469 80 M CA -0.077 55.141 55.300 -0.137 0.000 1.622 80 M CB -0.893 31.702 32.600 -0.008 0.000 1.098 80 M HN 0.170 nan 8.290 nan 0.000 0.568 81 F N 1.071 121.078 119.950 0.095 0.000 2.578 81 F HA 0.295 4.822 4.527 0.000 0.000 0.376 81 F C 1.606 177.446 175.800 0.067 0.000 1.085 81 F CA 0.817 58.867 58.000 0.083 0.000 1.260 81 F CB 0.057 39.094 39.000 0.061 0.000 1.095 81 F HN 0.794 nan 8.300 nan 0.000 0.573 82 G N 1.258 110.206 108.800 0.247 0.000 2.148 82 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 82 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 82 G C 0.190 175.152 174.900 0.103 0.000 0.981 82 G CA -0.195 44.995 45.100 0.150 0.000 0.670 82 G HN 0.992 nan 8.290 nan 0.000 0.528 83 C N 0.939 120.297 119.300 0.096 0.000 2.629 83 C HA 0.691 5.151 4.460 0.000 0.000 0.410 83 C C 1.577 176.599 174.990 0.052 0.000 1.339 83 C CA -0.052 59.007 59.018 0.068 0.000 1.810 83 C CB -0.229 27.548 27.740 0.061 0.000 2.549 83 C HN 0.506 nan 8.230 nan 0.000 0.589 84 R N 2.530 123.055 120.500 0.041 0.000 2.572 84 R HA 0.215 4.555 4.340 0.000 0.000 0.370 84 R C -0.812 175.502 176.300 0.023 0.000 1.005 84 R CA -0.274 55.841 56.100 0.025 0.000 1.146 84 R CB 0.250 30.561 30.300 0.019 0.000 1.390 84 R HN 0.678 nan 8.270 nan 0.000 0.553 85 D N 1.201 121.620 120.400 0.031 0.000 2.440 85 D HA 0.233 4.873 4.640 0.000 0.000 0.239 85 D C -1.923 174.399 176.300 0.037 0.000 1.084 85 D CA -2.421 51.598 54.000 0.031 0.000 0.843 85 D CB 2.198 43.017 40.800 0.033 0.000 1.097 85 D HN -0.201 nan 8.370 nan 0.000 0.531 86 P HA -0.110 nan 4.420 nan 0.000 0.216 86 P C 1.680 179.005 177.300 0.042 0.000 1.150 86 P CA 0.880 64.006 63.100 0.044 0.000 0.837 86 P CB 0.200 31.925 31.700 0.042 0.000 0.786 87 M N -0.923 118.698 119.600 0.035 0.000 2.213 87 M HA -0.165 4.315 4.480 0.000 0.000 0.263 87 M C 2.185 178.507 176.300 0.037 0.000 1.062 87 M CA 1.587 56.906 55.300 0.032 0.000 1.105 87 M CB -1.738 30.878 32.600 0.027 0.000 1.385 87 M HN 0.073 nan 8.290 nan 0.000 0.417 88 Q N -0.216 119.608 119.800 0.041 0.000 2.084 88 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 88 Q C 2.094 178.127 176.000 0.056 0.000 0.978 88 Q CA 1.632 57.464 55.803 0.049 0.000 0.844 88 Q CB 0.106 28.875 28.738 0.051 0.000 0.898 88 Q HN 0.345 nan 8.270 nan 0.000 0.426 89 V N 0.802 120.747 119.914 0.053 0.000 2.261 89 V HA -0.295 3.825 4.120 0.000 0.000 0.246 89 V C 2.253 178.370 176.094 0.039 0.000 1.047 89 V CA 1.656 63.987 62.300 0.052 0.000 1.015 89 V CB -0.616 31.239 31.823 0.054 0.000 0.642 89 V HN 0.399 nan 8.190 nan 0.000 0.446 90 L N -0.543 120.702 121.223 0.037 0.000 2.042 90 L HA -0.215 4.125 4.340 0.000 0.000 0.210 90 L C 2.806 179.683 176.870 0.011 0.000 1.076 90 L CA 1.744 56.599 54.840 0.025 0.000 0.749 90 L CB -0.642 41.434 42.059 0.028 0.000 0.893 90 L HN 0.248 nan 8.230 nan 0.000 0.432 91 R N -0.431 120.082 120.500 0.023 0.000 2.120 91 R HA -0.132 4.208 4.340 0.000 0.000 0.234 91 R C 2.166 178.482 176.300 0.027 0.000 1.123 91 R CA 0.858 56.972 56.100 0.024 0.000 0.975 91 R CB -0.118 30.204 30.300 0.038 0.000 0.866 91 R HN 0.350 nan 8.270 nan 0.000 0.446 92 E N 0.644 120.871 120.200 0.045 0.000 2.152 92 E HA -0.092 4.258 4.350 0.000 0.000 0.192 92 E C 2.001 178.540 176.600 -0.102 0.000 0.983 92 E CA 0.772 57.211 56.400 0.065 0.000 0.818 92 E CB -0.007 29.788 29.700 0.158 0.000 0.758 92 E HN 0.376 nan 8.360 nan 0.000 0.467 93 I N 0.427 120.941 120.570 -0.093 0.000 2.226 93 I HA -0.240 3.930 4.170 0.000 0.000 0.245 93 I C 2.365 178.374 176.117 -0.180 0.000 1.100 93 I CA 0.705 61.914 61.300 -0.151 0.000 1.374 93 I CB -0.266 37.688 38.000 -0.077 0.000 1.057 93 I HN -0.068 nan 8.210 nan 0.000 0.413 94 V N 1.054 120.899 119.914 -0.113 0.000 2.295 94 V HA -0.290 3.830 4.120 0.000 0.000 0.246 94 V C 2.733 178.742 176.094 -0.141 0.000 1.049 94 V CA 2.049 64.287 62.300 -0.104 0.000 1.024 94 V CB -0.981 30.811 31.823 -0.051 0.000 0.648 94 V HN 0.496 nan 8.190 nan 0.000 0.447 95 A N -1.164 121.583 122.820 -0.120 0.000 1.933 95 A HA -0.288 4.032 4.320 0.000 0.000 0.218 95 A C 2.413 179.759 177.584 -0.396 0.000 1.175 95 A CA 2.111 54.091 52.037 -0.094 0.000 0.628 95 A CB -1.124 17.956 19.000 0.134 0.000 0.814 95 A HN 0.625 nan 8.150 nan 0.000 0.444 96 C N -0.112 118.684 119.300 -0.839 0.000 2.466 96 C HA -0.068 4.392 4.460 0.000 0.000 0.278 96 C C 3.145 177.698 174.990 -0.729 0.000 1.288 96 C CA 2.112 60.202 59.018 -1.547 0.000 1.722 96 C CB -1.391 25.347 27.740 -1.670 0.000 2.017 96 C HN 0.731 nan 8.230 nan 0.000 0.488 97 T N -1.383 112.909 114.554 -0.437 0.000 2.951 97 T HA -0.137 4.213 4.350 0.000 0.000 0.268 97 T C 1.909 176.489 174.700 -0.200 0.000 1.073 97 T CA 1.521 63.468 62.100 -0.255 0.000 1.134 97 T CB -0.454 68.304 68.868 -0.184 0.000 0.884 97 T HN 0.682 nan 8.240 nan 0.000 0.479 98 K N 1.353 121.628 120.400 -0.208 0.000 2.062 98 K HA 0.145 4.465 4.320 0.000 0.000 0.205 98 K C 2.617 179.107 176.600 -0.182 0.000 1.051 98 K CA 1.035 57.230 56.287 -0.153 0.000 0.941 98 K CB -0.485 31.948 32.500 -0.111 0.000 0.719 98 K HN 0.386 nan 8.250 nan 0.000 0.440 99 A N 0.298 122.977 122.820 -0.235 0.000 1.968 99 A HA -0.024 4.296 4.320 0.000 0.000 0.217 99 A C 0.593 177.797 177.584 -0.634 0.000 1.169 99 A CA 0.878 52.709 52.037 -0.343 0.000 0.638 99 A CB -0.097 18.807 19.000 -0.160 0.000 0.812 99 A HN 0.275 nan 8.150 nan 0.000 0.446 100 F N -0.360 119.435 119.950 -0.257 0.000 2.531 100 F HA 0.310 4.837 4.527 0.000 0.000 0.333 100 F C -1.710 173.974 175.800 -0.193 0.000 1.292 100 F CA -1.776 56.088 58.000 -0.227 0.000 1.184 100 F CB 1.554 40.336 39.000 -0.363 0.000 1.426 100 F HN 0.090 nan 8.300 nan 0.000 0.559 101 P HA -0.093 nan 4.420 nan 0.000 0.226 101 P C 0.310 177.576 177.300 -0.058 0.000 1.153 101 P CA 1.261 64.321 63.100 -0.067 0.000 0.777 101 P CB 0.441 32.096 31.700 -0.074 0.000 0.794 102 D N -0.736 119.654 120.400 -0.017 0.000 2.424 102 D HA 0.267 4.907 4.640 0.000 0.000 0.220 102 D C 0.615 176.886 176.300 -0.048 0.000 1.150 102 D CA -0.045 53.934 54.000 -0.036 0.000 0.831 102 D CB 0.708 41.507 40.800 -0.000 0.000 0.981 102 D HN 0.111 nan 8.370 nan 0.000 0.500 103 A N 0.104 122.904 122.820 -0.034 0.000 2.294 103 A HA 0.514 4.834 4.320 0.000 0.000 0.330 103 A C -0.753 176.724 177.584 -0.178 0.000 1.133 103 A CA -0.499 51.510 52.037 -0.047 0.000 0.836 103 A CB 0.707 19.737 19.000 0.050 0.000 1.190 103 A HN -0.006 nan 8.150 nan 0.000 0.492 104 Y N 0.249 120.420 120.300 -0.214 0.000 2.425 104 Y HA 0.399 4.949 4.550 0.000 0.000 0.331 104 Y C 0.282 176.119 175.900 -0.105 0.000 1.157 104 Y CA 0.574 58.526 58.100 -0.247 0.000 1.372 104 Y CB 0.995 39.214 38.460 -0.402 0.000 1.253 104 Y HN 0.314 nan 8.280 nan 0.000 0.536 105 V N 4.788 124.792 119.914 0.149 0.000 2.638 105 V HA 0.585 4.705 4.120 0.000 0.000 0.306 105 V C -0.697 175.508 176.094 0.185 0.000 1.052 105 V CA -1.178 61.240 62.300 0.198 0.000 0.885 105 V CB 1.925 33.755 31.823 0.011 0.000 0.999 105 V HN 0.781 nan 8.190 nan 0.000 0.424 106 R N 3.761 124.387 120.500 0.208 0.000 2.686 106 R HA 0.829 5.169 4.340 0.000 0.000 0.283 106 R C -1.683 174.524 176.300 -0.155 0.000 0.978 106 R CA -0.872 55.213 56.100 -0.026 0.000 0.897 106 R CB 2.206 32.440 30.300 -0.110 0.000 1.192 106 R HN 0.544 nan 8.270 nan 0.000 0.457 107 L N 3.792 124.781 121.223 -0.390 0.000 2.292 107 L HA 0.499 4.839 4.340 0.000 0.000 0.284 107 L C -0.502 176.087 176.870 -0.469 0.000 1.065 107 L CA -0.294 54.283 54.840 -0.439 0.000 0.806 107 L CB 1.637 43.335 42.059 -0.602 0.000 1.175 107 L HN 0.669 nan 8.230 nan 0.000 0.431 108 V N 2.175 121.883 119.914 -0.344 0.000 3.155 108 V HA 1.073 5.194 4.120 0.000 0.000 0.313 108 V C -0.655 175.186 176.094 -0.422 0.000 1.162 108 V CA -0.252 61.802 62.300 -0.410 0.000 1.048 108 V CB 1.442 32.968 31.823 -0.495 0.000 1.092 108 V HN 1.187 nan 8.190 nan 0.000 0.447 109 A N 1.057 123.559 122.820 -0.530 0.000 2.488 109 A HA 0.884 5.204 4.320 0.000 0.000 0.298 109 A C -1.523 175.722 177.584 -0.566 0.000 1.044 109 A CA -0.397 51.398 52.037 -0.403 0.000 0.693 109 A CB 1.356 20.322 19.000 -0.056 0.000 1.272 109 A HN 0.860 nan 8.150 nan 0.000 0.402 110 F N 1.112 121.032 119.950 -0.051 0.000 2.450 110 F HA 0.520 5.047 4.527 0.000 0.000 0.332 110 F C 0.247 176.012 175.800 -0.059 0.000 1.093 110 F CA -0.535 57.418 58.000 -0.078 0.000 1.003 110 F CB 1.815 40.813 39.000 -0.003 0.000 1.151 110 F HN 0.560 nan 8.300 nan 0.000 0.474 111 D N 1.792 122.218 120.400 0.043 0.000 2.233 111 D HA 0.109 4.749 4.640 0.000 0.000 0.240 111 D C 0.522 176.912 176.300 0.150 0.000 1.074 111 D CA -0.395 53.658 54.000 0.088 0.000 0.838 111 D CB 0.844 41.591 40.800 -0.088 0.000 1.124 111 D HN 0.563 nan 8.370 nan 0.000 0.475 112 N N 3.277 122.089 118.700 0.187 0.000 2.422 112 N HA -0.114 4.626 4.740 0.000 0.000 0.181 112 N C 0.832 176.397 175.510 0.092 0.000 1.080 112 N CA 0.534 53.663 53.050 0.132 0.000 0.893 112 N CB 0.155 38.728 38.487 0.143 0.000 0.973 112 N HN 0.372 nan 8.380 nan 0.000 0.456 113 Q N 1.090 120.952 119.800 0.103 0.000 2.062 113 Q HA 0.093 4.433 4.340 0.000 0.000 0.196 113 Q C 1.369 177.403 176.000 0.057 0.000 0.967 113 Q CA 1.093 56.942 55.803 0.077 0.000 0.832 113 Q CB -0.048 28.745 28.738 0.091 0.000 0.899 113 Q HN 0.499 nan 8.270 nan 0.000 0.442 114 K N 0.745 121.178 120.400 0.056 0.000 2.365 114 K HA -0.023 4.297 4.320 0.000 0.000 0.197 114 K C 0.217 176.832 176.600 0.026 0.000 1.042 114 K CA -0.053 56.254 56.287 0.033 0.000 0.987 114 K CB 0.172 32.683 32.500 0.018 0.000 0.779 114 K HN 0.169 nan 8.250 nan 0.000 0.484 115 Q N 1.025 120.848 119.800 0.037 0.000 2.448 115 Q HA -0.198 4.142 4.340 0.000 0.000 0.356 115 Q C -1.635 174.384 176.000 0.032 0.000 1.430 115 Q CA 0.115 55.937 55.803 0.031 0.000 1.011 115 Q CB -0.897 27.848 28.738 0.012 0.000 1.203 115 Q HN 0.111 nan 8.270 nan 0.000 0.351 116 V N 1.558 121.506 119.914 0.057 0.000 3.147 116 V HA 0.285 4.405 4.120 0.000 0.000 0.299 116 V C -1.010 175.152 176.094 0.112 0.000 1.302 116 V CA -0.501 61.836 62.300 0.062 0.000 1.015 116 V CB 2.182 34.002 31.823 -0.004 0.000 1.086 116 V HN 0.536 nan 8.190 nan 0.000 0.437 117 Q N 2.884 122.771 119.800 0.146 0.000 2.274 117 Q HA 0.225 4.565 4.340 0.000 0.000 0.280 117 Q C 0.263 176.138 176.000 -0.209 0.000 1.047 117 Q CA 0.611 56.387 55.803 -0.045 0.000 0.907 117 Q CB 0.887 29.556 28.738 -0.115 0.000 1.171 117 Q HN 0.768 nan 8.270 nan 0.000 0.381 118 I N 4.132 124.473 120.570 -0.382 0.000 4.070 118 I HA 0.134 4.304 4.170 0.000 0.000 0.328 118 I C -0.493 175.364 176.117 -0.434 0.000 1.298 118 I CA 0.046 61.033 61.300 -0.521 0.000 1.173 118 I CB 0.573 37.950 38.000 -1.037 0.000 1.051 118 I HN 0.797 nan 8.210 nan 0.000 0.409 119 M N -1.250 118.154 119.600 -0.328 0.000 2.732 119 M HA 0.761 5.241 4.480 0.000 0.000 0.272 119 M C -0.913 175.293 176.300 -0.157 0.000 1.203 119 M CA -0.421 54.791 55.300 -0.147 0.000 0.841 119 M CB 1.587 34.216 32.600 0.048 0.000 1.685 119 M HN -0.198 nan 8.290 nan 0.000 0.492 120 G N 1.212 109.980 108.800 -0.053 0.000 2.498 120 G HA2 0.626 4.586 3.960 0.000 0.000 0.301 120 G HA3 0.626 4.586 3.960 0.000 0.000 0.301 120 G C -2.018 172.913 174.900 0.051 0.000 1.577 120 G CA -0.500 44.518 45.100 -0.137 0.000 0.868 120 G HN 1.808 nan 8.290 nan 0.000 0.599 121 F N -0.185 119.756 119.950 -0.016 0.000 2.703 121 F HA 0.738 5.265 4.527 0.000 0.000 0.308 121 F C -1.297 174.530 175.800 0.044 0.000 1.126 121 F CA -1.584 56.449 58.000 0.056 0.000 0.959 121 F CB 1.266 40.406 39.000 0.233 0.000 1.297 121 F HN 0.561 nan 8.300 nan 0.000 0.441 122 L N 2.910 124.273 121.223 0.233 0.000 2.455 122 L HA 0.453 4.793 4.340 0.000 0.000 0.272 122 L C 0.682 177.639 176.870 0.145 0.000 1.174 122 L CA 0.234 55.114 54.840 0.067 0.000 0.869 122 L CB 1.491 43.493 42.059 -0.095 0.000 1.130 122 L HN 0.807 nan 8.230 nan 0.000 0.474 123 V N 1.068 121.004 119.914 0.037 0.000 3.635 123 V HA 0.343 4.463 4.120 0.000 0.000 0.266 123 V C 0.200 176.279 176.094 -0.024 0.000 1.316 123 V CA 0.129 62.461 62.300 0.053 0.000 1.060 123 V CB -0.294 31.538 31.823 0.015 0.000 0.820 123 V HN 0.849 nan 8.190 nan 0.000 0.447 124 Q N 1.653 121.409 119.800 -0.074 0.000 2.309 124 Q HA 0.572 4.912 4.340 0.000 0.000 0.273 124 Q C -1.203 174.649 176.000 -0.247 0.000 1.040 124 Q CA -0.782 54.937 55.803 -0.140 0.000 0.834 124 Q CB 2.665 31.324 28.738 -0.132 0.000 1.345 124 Q HN 0.707 nan 8.270 nan 0.000 0.414 125 R N 1.882 122.172 120.500 -0.349 0.000 2.803 125 R HA 0.729 5.069 4.340 0.000 0.000 0.276 125 R C -2.699 173.295 176.300 -0.509 0.000 0.978 125 R CA -1.954 53.760 56.100 -0.643 0.000 0.939 125 R CB 1.212 31.139 30.300 -0.622 0.000 1.179 125 R HN 0.312 nan 8.270 nan 0.000 0.472 126 P HA -0.014 nan 4.420 nan 0.000 0.266 126 P C -0.265 176.943 177.300 -0.154 0.000 1.195 126 P CA -0.215 62.699 63.100 -0.310 0.000 0.768 126 P CB 0.600 32.133 31.700 -0.278 0.000 0.838 127 K N 0.692 121.045 120.400 -0.077 0.000 2.362 127 K HA -0.072 4.248 4.320 0.000 0.000 0.200 127 K C 1.173 177.796 176.600 0.038 0.000 1.046 127 K CA 1.497 57.782 56.287 -0.003 0.000 0.952 127 K CB -0.997 31.499 32.500 -0.007 0.000 0.753 127 K HN 0.526 nan 8.250 nan 0.000 0.466 128 T N -1.154 113.412 114.554 0.020 0.000 3.113 128 T HA 0.206 4.556 4.350 0.000 0.000 0.256 128 T C 0.972 175.731 174.700 0.097 0.000 1.131 128 T CA -0.031 62.097 62.100 0.046 0.000 1.074 128 T CB -0.053 68.834 68.868 0.031 0.000 0.944 128 T HN 0.233 nan 8.240 nan 0.000 0.516 129 A N 1.616 124.523 122.820 0.146 0.000 2.488 129 A HA 0.497 4.817 4.320 0.000 0.000 0.249 129 A C 1.007 178.786 177.584 0.325 0.000 1.083 129 A CA -0.562 51.644 52.037 0.281 0.000 0.768 129 A CB 0.093 19.289 19.000 0.325 0.000 1.017 129 A HN 0.589 nan 8.150 nan 0.000 0.496 130 R N 0.974 121.607 120.500 0.222 0.000 2.509 130 R HA 0.085 4.425 4.340 0.000 0.000 0.297 130 R C -0.280 176.048 176.300 0.047 0.000 0.951 130 R CA 0.378 56.508 56.100 0.051 0.000 1.103 130 R CB 0.478 30.790 30.300 0.020 0.000 1.283 130 R HN 0.781 nan 8.270 nan 0.000 0.534 131 D N 0.947 121.487 120.400 0.233 0.000 2.325 131 D HA -0.030 4.611 4.640 0.000 0.000 0.234 131 D C 0.140 176.593 176.300 0.255 0.000 1.122 131 D CA -0.163 53.956 54.000 0.197 0.000 0.850 131 D CB -0.265 40.664 40.800 0.215 0.000 0.921 131 D HN 0.243 nan 8.370 nan 0.000 0.513 132 F N -1.468 118.527 119.950 0.076 0.000 2.603 132 F HA 0.694 5.221 4.527 0.000 0.000 0.317 132 F C -0.714 175.086 175.800 -0.000 0.000 1.066 132 F CA -1.277 56.758 58.000 0.059 0.000 0.941 132 F CB 1.372 40.451 39.000 0.132 0.000 1.291 132 F HN -0.378 nan 8.300 nan 0.000 0.472 133 Q N 2.713 122.501 119.800 -0.020 0.000 2.309 133 Q HA 0.469 4.809 4.340 0.000 0.000 0.264 133 Q C -2.595 173.394 176.000 -0.019 0.000 1.008 133 Q CA -2.123 53.591 55.803 -0.149 0.000 0.853 133 Q CB 1.957 30.586 28.738 -0.182 0.000 1.314 133 Q HN 0.481 nan 8.270 nan 0.000 0.448 134 P HA 0.052 nan 4.420 nan 0.000 0.269 134 P C 0.045 177.333 177.300 -0.021 0.000 1.215 134 P CA 0.106 63.210 63.100 0.007 0.000 0.780 134 P CB 0.682 32.365 31.700 -0.029 0.000 0.898 135 A N 3.476 126.306 122.820 0.017 0.000 1.927 135 A HA -0.264 4.056 4.320 0.000 0.000 0.220 135 A C 1.769 179.343 177.584 -0.017 0.000 1.185 135 A CA 2.291 54.336 52.037 0.014 0.000 0.639 135 A CB -1.368 17.663 19.000 0.052 0.000 0.820 135 A HN 0.760 nan 8.150 nan 0.000 0.451 136 N N -1.051 117.638 118.700 -0.019 0.000 2.515 136 N HA -0.049 4.691 4.740 0.000 0.000 0.185 136 N C 0.822 176.294 175.510 -0.064 0.000 1.109 136 N CA 0.944 53.979 53.050 -0.026 0.000 0.903 136 N CB -0.148 38.332 38.487 -0.012 0.000 0.969 136 N HN 0.473 nan 8.380 nan 0.000 0.450 137 K N 0.204 120.542 120.400 -0.103 0.000 2.414 137 K HA 0.264 4.584 4.320 0.000 0.000 0.204 137 K C 1.019 177.474 176.600 -0.242 0.000 1.026 137 K CA -0.271 55.931 56.287 -0.143 0.000 1.108 137 K CB 0.623 33.046 32.500 -0.129 0.000 0.855 137 K HN 0.164 nan 8.250 nan 0.000 0.517 138 R N 0.661 120.962 120.500 -0.331 0.000 2.148 138 R HA -0.013 4.327 4.340 0.000 0.000 0.223 138 R C 0.827 176.621 176.300 -0.842 0.000 1.088 138 R CA 0.723 56.410 56.100 -0.689 0.000 0.985 138 R CB 0.207 29.982 30.300 -0.874 0.000 0.880 138 R HN 0.048 nan 8.270 nan 0.000 0.451 139 S N -0.354 115.100 115.700 -0.410 0.000 2.542 139 S HA 0.590 5.060 4.470 0.000 0.000 0.293 139 S C -0.146 174.397 174.600 -0.094 0.000 1.089 139 S CA -0.963 57.129 58.200 -0.179 0.000 0.961 139 S CB 2.288 65.528 63.200 0.066 0.000 1.062 139 S HN 0.004 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.884 119.914 -0.050 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 140 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556