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 3kht_1_A DATA FIRST_RESID 14 DATA SEQUENCE SKRVLVVEDN PDDIALIRRV LDRKDIHCQL EFVDNGAKAL YQVQQAKYDL DATA SEQUENCE IILDIGLPIA NGFEVXSAVR KPGANQHTPI VILTDNVSDD RAKQCXAAGA DATA SEQUENCE SSVVDKSSNN VTDFYGRIYA IFSYWLTVNH CQ 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.611 174.600 0.018 0.000 1.055 14 S CA 0.000 58.212 58.200 0.019 0.000 1.107 14 S CB 0.000 63.213 63.200 0.022 0.000 0.593 15 K N 3.309 123.733 120.400 0.040 0.000 2.219 15 K HA 0.447 4.767 4.320 0.001 0.000 0.258 15 K C 0.413 177.049 176.600 0.060 0.000 1.008 15 K CA -0.348 55.966 56.287 0.045 0.000 0.928 15 K CB 0.232 32.775 32.500 0.070 0.000 0.983 15 K HN 0.752 nan 8.250 nan 0.000 0.484 16 R N -0.432 120.106 120.500 0.063 0.000 2.628 16 R HA 0.661 5.002 4.340 0.001 0.000 0.288 16 R C -0.990 175.459 176.300 0.248 0.000 0.980 16 R CA -0.999 55.172 56.100 0.118 0.000 0.891 16 R CB 0.945 31.255 30.300 0.016 0.000 1.188 16 R HN 0.168 nan 8.270 nan 0.000 0.450 17 V N 3.128 123.182 119.914 0.233 0.000 2.735 17 V HA 0.463 4.584 4.120 0.001 0.000 0.310 17 V C -0.947 175.105 176.094 -0.070 0.000 1.061 17 V CA -1.029 61.339 62.300 0.113 0.000 0.913 17 V CB 1.987 33.874 31.823 0.107 0.000 1.005 17 V HN 0.670 nan 8.190 nan 0.000 0.428 18 L N 5.011 126.016 121.223 -0.364 0.000 2.356 18 L HA 0.809 5.149 4.340 0.001 0.000 0.277 18 L C -0.868 175.763 176.870 -0.399 0.000 0.996 18 L CA -0.058 54.442 54.840 -0.566 0.000 0.822 18 L CB 1.829 43.223 42.059 -1.109 0.000 1.256 18 L HN 0.456 nan 8.230 nan 0.000 0.413 19 V N 5.576 125.267 119.914 -0.372 0.000 2.487 19 V HA 0.466 4.586 4.120 0.001 0.000 0.298 19 V C -0.477 175.571 176.094 -0.077 0.000 1.028 19 V CA -0.753 61.408 62.300 -0.232 0.000 0.860 19 V CB 1.881 33.529 31.823 -0.291 0.000 0.991 19 V HN 0.477 nan 8.190 nan 0.000 0.427 20 V N 4.115 124.003 119.914 -0.043 0.000 2.288 20 V HA 0.631 4.751 4.120 0.001 0.000 0.266 20 V C -0.240 175.886 176.094 0.054 0.000 1.048 20 V CA -0.126 62.174 62.300 0.000 0.000 0.842 20 V CB 0.817 32.612 31.823 -0.046 0.000 1.064 20 V HN 0.970 nan 8.190 nan 0.000 0.472 21 E N 3.473 123.748 120.200 0.125 0.000 2.354 21 E HA 0.364 4.715 4.350 0.001 0.000 0.283 21 E C -0.406 176.265 176.600 0.117 0.000 0.938 21 E CA -0.471 56.013 56.400 0.139 0.000 0.777 21 E CB 1.961 31.806 29.700 0.243 0.000 1.222 21 E HN 0.508 nan 8.360 nan 0.000 0.423 22 D N 2.265 122.705 120.400 0.066 0.000 2.474 22 D HA 0.033 4.673 4.640 0.001 0.000 0.213 22 D C -0.232 176.077 176.300 0.015 0.000 1.120 22 D CA -0.208 53.813 54.000 0.035 0.000 0.836 22 D CB 0.104 40.919 40.800 0.025 0.000 1.019 22 D HN 0.236 nan 8.370 nan 0.000 0.507 23 N N 2.277 120.993 118.700 0.027 0.000 2.416 23 N HA 0.044 4.785 4.740 0.001 0.000 0.265 23 N C -1.519 173.986 175.510 -0.008 0.000 1.195 23 N CA -1.099 51.964 53.050 0.021 0.000 0.943 23 N CB 1.616 40.132 38.487 0.049 0.000 1.115 23 N HN -0.033 nan 8.380 nan 0.000 0.481 24 P HA -0.041 nan 4.420 nan 0.000 0.226 24 P C 0.189 177.449 177.300 -0.067 0.000 1.153 24 P CA 0.869 63.924 63.100 -0.074 0.000 0.777 24 P CB 0.593 32.258 31.700 -0.058 0.000 0.794 25 D N 0.245 120.635 120.400 -0.017 0.000 2.183 25 D HA -0.097 4.543 4.640 0.001 0.000 0.205 25 D C 1.357 177.663 176.300 0.011 0.000 0.962 25 D CA 0.845 54.844 54.000 -0.003 0.000 0.849 25 D CB -0.431 40.386 40.800 0.029 0.000 0.978 25 D HN 0.093 nan 8.370 nan 0.000 0.488 26 D N 1.143 121.590 120.400 0.078 0.000 2.116 26 D HA -0.127 4.514 4.640 0.001 0.000 0.193 26 D C 2.235 178.542 176.300 0.012 0.000 0.998 26 D CA 0.581 54.672 54.000 0.153 0.000 0.836 26 D CB -0.353 40.622 40.800 0.293 0.000 0.951 26 D HN 0.265 nan 8.370 nan 0.000 0.449 27 I N 0.833 121.339 120.570 -0.106 0.000 2.179 27 I HA -0.255 3.916 4.170 0.001 0.000 0.242 27 I C 2.417 178.339 176.117 -0.325 0.000 1.088 27 I CA 1.155 62.225 61.300 -0.383 0.000 1.357 27 I CB -0.211 37.358 38.000 -0.718 0.000 1.051 27 I HN -0.050 nan 8.210 nan 0.000 0.409 28 A N 0.497 123.190 122.820 -0.213 0.000 1.898 28 A HA -0.187 4.133 4.320 0.001 0.000 0.216 28 A C 2.242 179.753 177.584 -0.123 0.000 1.181 28 A CA 1.399 53.345 52.037 -0.152 0.000 0.620 28 A CB -0.748 18.192 19.000 -0.101 0.000 0.819 28 A HN 0.381 nan 8.150 nan 0.000 0.442 29 L N 0.142 121.288 121.223 -0.127 0.000 2.017 29 L HA -0.119 4.222 4.340 0.001 0.000 0.208 29 L C 2.227 178.967 176.870 -0.217 0.000 1.073 29 L CA 1.774 56.512 54.840 -0.170 0.000 0.745 29 L CB -0.465 41.438 42.059 -0.261 0.000 0.894 29 L HN 0.439 nan 8.230 nan 0.000 0.432 30 I N -0.386 120.078 120.570 -0.177 0.000 2.118 30 I HA -0.380 3.790 4.170 0.001 0.000 0.241 30 I C 2.629 178.660 176.117 -0.143 0.000 1.070 30 I CA 1.763 62.989 61.300 -0.123 0.000 1.327 30 I CB -0.483 37.598 38.000 0.136 0.000 1.034 30 I HN 0.285 nan 8.210 nan 0.000 0.405 31 R N 0.410 120.878 120.500 -0.052 0.000 2.105 31 R HA -0.172 4.169 4.340 0.001 0.000 0.239 31 R C 2.426 178.659 176.300 -0.113 0.000 1.135 31 R CA 1.281 57.349 56.100 -0.053 0.000 0.967 31 R CB -0.476 29.815 30.300 -0.016 0.000 0.861 31 R HN 0.403 nan 8.270 nan 0.000 0.442 32 R N 0.446 120.876 120.500 -0.116 0.000 2.073 32 R HA -0.055 4.285 4.340 0.001 0.000 0.229 32 R C 2.401 178.615 176.300 -0.143 0.000 1.120 32 R CA 1.112 57.155 56.100 -0.094 0.000 0.967 32 R CB -0.344 29.927 30.300 -0.047 0.000 0.862 32 R HN 0.013 nan 8.270 nan 0.000 0.436 33 V N 1.433 121.184 119.914 -0.273 0.000 2.250 33 V HA -0.306 3.814 4.120 0.001 0.000 0.250 33 V C 2.171 178.091 176.094 -0.289 0.000 1.060 33 V CA 1.805 63.844 62.300 -0.435 0.000 1.030 33 V CB -0.523 30.910 31.823 -0.651 0.000 0.643 33 V HN 0.202 nan 8.190 nan 0.000 0.445 34 L N -0.032 121.004 121.223 -0.312 0.000 2.013 34 L HA -0.225 4.115 4.340 0.001 0.000 0.212 34 L C 2.079 178.798 176.870 -0.251 0.000 1.073 34 L CA 2.213 56.874 54.840 -0.297 0.000 0.753 34 L CB -1.135 40.700 42.059 -0.372 0.000 0.890 34 L HN 0.356 nan 8.230 nan 0.000 0.432 35 D N -0.749 119.536 120.400 -0.192 0.000 2.137 35 D HA -0.215 4.426 4.640 0.001 0.000 0.189 35 D C 2.381 178.620 176.300 -0.101 0.000 0.998 35 D CA 1.615 55.538 54.000 -0.128 0.000 0.839 35 D CB 0.006 40.769 40.800 -0.063 0.000 0.962 35 D HN 0.176 nan 8.370 nan 0.000 0.446 36 R N -0.181 120.270 120.500 -0.080 0.000 2.096 36 R HA -0.034 4.307 4.340 0.001 0.000 0.235 36 R C 1.470 177.725 176.300 -0.076 0.000 1.127 36 R CA 0.883 56.954 56.100 -0.048 0.000 0.968 36 R CB 0.030 30.331 30.300 0.002 0.000 0.861 36 R HN 0.077 nan 8.270 nan 0.000 0.440 37 K N 0.540 120.869 120.400 -0.118 0.000 2.417 37 K HA 0.012 4.333 4.320 0.001 0.000 0.196 37 K C -0.186 176.383 176.600 -0.052 0.000 1.023 37 K CA 0.117 56.338 56.287 -0.110 0.000 1.122 37 K CB 0.163 32.576 32.500 -0.144 0.000 0.850 37 K HN 0.110 nan 8.250 nan 0.000 0.521 38 D N 1.076 121.409 120.400 -0.112 0.000 2.751 38 D HA -0.198 4.443 4.640 0.001 0.000 0.233 38 D C -0.692 175.482 176.300 -0.209 0.000 1.149 38 D CA 0.605 54.520 54.000 -0.142 0.000 0.682 38 D CB -1.031 39.786 40.800 0.028 0.000 1.068 38 D HN 0.294 nan 8.370 nan 0.000 0.429 39 I N 1.672 122.070 120.570 -0.285 0.000 2.297 39 I HA 0.081 4.251 4.170 0.001 0.000 0.291 39 I C 0.593 176.514 176.117 -0.327 0.000 1.033 39 I CA -0.309 60.892 61.300 -0.164 0.000 1.253 39 I CB 0.894 38.877 38.000 -0.027 0.000 1.396 39 I HN -0.061 nan 8.210 nan 0.000 0.476 40 H N 6.244 125.339 119.070 0.043 0.000 2.581 40 H HA 0.452 5.009 4.556 0.001 0.000 0.308 40 H C -0.405 174.951 175.328 0.047 0.000 1.040 40 H CA -0.451 55.617 56.048 0.033 0.000 1.231 40 H CB 1.559 31.334 29.762 0.023 0.000 1.396 40 H HN 0.779 nan 8.280 nan 0.000 0.467 41 C N 2.266 121.655 119.300 0.147 0.000 3.321 41 C HA 0.416 4.877 4.460 0.001 0.000 0.329 41 C C -0.848 174.207 174.990 0.109 0.000 1.394 41 C CA -1.111 57.981 59.018 0.123 0.000 1.291 41 C CB 2.110 29.938 27.740 0.146 0.000 1.606 41 C HN 0.605 nan 8.230 nan 0.000 0.463 42 Q N 1.074 120.931 119.800 0.095 0.000 2.256 42 Q HA 0.611 4.952 4.340 0.001 0.000 0.254 42 Q C -1.074 174.980 176.000 0.090 0.000 0.916 42 Q CA -0.271 55.584 55.803 0.086 0.000 0.932 42 Q CB 1.826 30.606 28.738 0.070 0.000 1.207 42 Q HN 0.713 nan 8.270 nan 0.000 0.426 43 L N 2.475 123.737 121.223 0.065 0.000 2.322 43 L HA 0.356 4.696 4.340 0.001 0.000 0.281 43 L C -0.673 176.168 176.870 -0.049 0.000 1.014 43 L CA -0.030 54.798 54.840 -0.020 0.000 0.815 43 L CB 1.494 43.552 42.059 -0.001 0.000 1.247 43 L HN 0.562 nan 8.230 nan 0.000 0.421 44 E N 4.356 124.450 120.200 -0.176 0.000 2.246 44 E HA 0.430 4.781 4.350 0.001 0.000 0.266 44 E C -1.557 174.880 176.600 -0.272 0.000 0.880 44 E CA -0.324 56.023 56.400 -0.089 0.000 0.762 44 E CB 1.696 31.420 29.700 0.040 0.000 1.180 44 E HN 0.311 nan 8.360 nan 0.000 0.416 45 F N 1.830 121.799 119.950 0.032 0.000 2.458 45 F HA 0.586 5.114 4.527 0.001 0.000 0.330 45 F C 0.178 175.984 175.800 0.011 0.000 1.082 45 F CA -0.982 57.028 58.000 0.016 0.000 0.995 45 F CB 1.564 40.577 39.000 0.022 0.000 1.170 45 F HN 0.185 nan 8.300 nan 0.000 0.478 46 V N -1.342 118.671 119.914 0.165 0.000 3.114 46 V HA 0.531 4.651 4.120 0.001 0.000 0.308 46 V C -0.808 175.341 176.094 0.090 0.000 1.168 46 V CA -0.902 61.460 62.300 0.102 0.000 1.015 46 V CB 2.057 33.910 31.823 0.050 0.000 1.050 46 V HN 0.755 nan 8.190 nan 0.000 0.433 47 D N 0.563 121.000 120.400 0.062 0.000 2.398 47 D HA 0.194 4.834 4.640 0.001 0.000 0.210 47 D C 0.156 176.472 176.300 0.027 0.000 1.094 47 D CA 0.563 54.592 54.000 0.048 0.000 0.839 47 D CB -0.113 40.709 40.800 0.037 0.000 0.963 47 D HN 0.895 nan 8.370 nan 0.000 0.506 48 N N -2.143 116.569 118.700 0.020 0.000 3.039 48 N HA 0.341 5.081 4.740 0.001 0.000 0.257 48 N C 1.014 176.526 175.510 0.003 0.000 1.497 48 N CA -0.441 52.614 53.050 0.009 0.000 0.861 48 N CB 0.794 39.285 38.487 0.007 0.000 1.479 48 N HN -0.182 nan 8.380 nan 0.000 0.547 49 G N -0.768 108.031 108.800 -0.001 0.000 2.422 49 G HA2 -0.005 3.955 3.960 0.001 0.000 0.218 49 G HA3 -0.005 3.955 3.960 0.001 0.000 0.218 49 G C 1.210 176.117 174.900 0.012 0.000 1.140 49 G CA 1.131 46.229 45.100 -0.004 0.000 0.775 49 G HN 0.840 nan 8.290 nan 0.000 0.545 50 A N 1.219 124.050 122.820 0.018 0.000 1.873 50 A HA 0.010 4.330 4.320 0.001 0.000 0.215 50 A C 2.301 179.916 177.584 0.053 0.000 1.186 50 A CA 1.881 53.936 52.037 0.030 0.000 0.616 50 A CB -0.313 18.695 19.000 0.014 0.000 0.823 50 A HN 0.385 nan 8.150 nan 0.000 0.442 51 K N -0.034 120.389 120.400 0.039 0.000 2.097 51 K HA 0.035 4.356 4.320 0.001 0.000 0.205 51 K C 2.275 178.934 176.600 0.098 0.000 1.050 51 K CA 0.971 57.295 56.287 0.063 0.000 0.938 51 K CB -0.334 32.187 32.500 0.035 0.000 0.718 51 K HN 0.416 nan 8.250 nan 0.000 0.442 52 A N 1.843 124.689 122.820 0.043 0.000 1.865 52 A HA -0.151 4.170 4.320 0.001 0.000 0.217 52 A C 2.174 179.774 177.584 0.028 0.000 1.191 52 A CA 1.363 53.400 52.037 0.001 0.000 0.623 52 A CB -0.815 18.163 19.000 -0.036 0.000 0.826 52 A HN 0.166 nan 8.150 nan 0.000 0.444 53 L N -2.095 119.155 121.223 0.044 0.000 2.187 53 L HA -0.204 4.136 4.340 0.001 0.000 0.213 53 L C 2.532 179.454 176.870 0.087 0.000 1.100 53 L CA 1.639 56.508 54.840 0.049 0.000 0.765 53 L CB -0.523 41.563 42.059 0.046 0.000 0.904 53 L HN 0.631 nan 8.230 nan 0.000 0.437 54 Y N 0.107 120.412 120.300 0.008 0.000 2.184 54 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 54 Y C 2.718 178.642 175.900 0.040 0.000 1.129 54 Y CA 1.337 59.449 58.100 0.020 0.000 1.144 54 Y CB 0.040 38.511 38.460 0.018 0.000 0.995 54 Y HN 0.080 nan 8.280 nan 0.000 0.513 55 Q N 0.095 119.976 119.800 0.134 0.000 2.167 55 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 55 Q C 2.511 178.591 176.000 0.133 0.000 0.970 55 Q CA 1.704 57.571 55.803 0.106 0.000 0.855 55 Q CB -0.892 27.939 28.738 0.155 0.000 0.911 55 Q HN 0.615 nan 8.270 nan 0.000 0.438 56 V N -1.342 118.621 119.914 0.082 0.000 2.759 56 V HA -0.138 3.983 4.120 0.001 0.000 0.256 56 V C 1.677 177.786 176.094 0.025 0.000 1.080 56 V CA 1.190 63.559 62.300 0.115 0.000 1.101 56 V CB -0.414 31.432 31.823 0.039 0.000 0.698 56 V HN 0.124 nan 8.190 nan 0.000 0.477 57 Q N 0.056 119.813 119.800 -0.071 0.000 2.432 57 Q HA 0.052 4.392 4.340 0.001 0.000 0.205 57 Q C 2.043 177.948 176.000 -0.159 0.000 0.945 57 Q CA 0.845 56.574 55.803 -0.124 0.000 0.924 57 Q CB 0.048 28.691 28.738 -0.158 0.000 1.016 57 Q HN 0.713 nan 8.270 nan 0.000 0.503 58 Q N -0.900 118.801 119.800 -0.164 0.000 2.373 58 Q HA 0.319 4.659 4.340 0.001 0.000 0.210 58 Q C 0.281 176.199 176.000 -0.136 0.000 0.913 58 Q CA 0.458 56.158 55.803 -0.172 0.000 0.911 58 Q CB 0.960 29.591 28.738 -0.179 0.000 1.040 58 Q HN 0.155 nan 8.270 nan 0.000 0.521 59 A N 0.805 123.532 122.820 -0.155 0.000 2.587 59 A HA 0.591 4.912 4.320 0.001 0.000 0.293 59 A C -1.343 176.014 177.584 -0.379 0.000 1.087 59 A CA -0.753 51.091 52.037 -0.321 0.000 0.692 59 A CB 1.548 20.229 19.000 -0.532 0.000 1.291 59 A HN -0.054 nan 8.150 nan 0.000 0.407 60 K N 1.095 121.282 120.400 -0.354 0.000 2.248 60 K HA 0.554 4.875 4.320 0.001 0.000 0.281 60 K C -1.727 174.637 176.600 -0.393 0.000 1.054 60 K CA 0.153 56.293 56.287 -0.245 0.000 0.903 60 K CB -0.116 32.304 32.500 -0.134 0.000 1.077 60 K HN 0.490 nan 8.250 nan 0.000 0.474 61 Y N 1.901 122.171 120.300 -0.050 0.000 2.376 61 Y HA 0.197 4.748 4.550 0.001 0.000 0.325 61 Y C 1.009 176.878 175.900 -0.051 0.000 1.199 61 Y CA -0.271 57.797 58.100 -0.054 0.000 1.206 61 Y CB 1.588 40.003 38.460 -0.075 0.000 1.229 61 Y HN 0.702 nan 8.280 nan 0.000 0.480 62 D N 1.164 121.627 120.400 0.105 0.000 2.348 62 D HA 0.065 4.705 4.640 0.001 0.000 0.211 62 D C -0.517 175.793 176.300 0.017 0.000 0.998 62 D CA 0.949 54.980 54.000 0.052 0.000 0.873 62 D CB 0.661 41.488 40.800 0.044 0.000 0.925 62 D HN 0.217 nan 8.370 nan 0.000 0.524 63 L N 0.326 121.547 121.223 -0.003 0.000 2.643 63 L HA 0.368 4.708 4.340 0.001 0.000 0.256 63 L C -2.168 174.590 176.870 -0.188 0.000 0.931 63 L CA -0.492 54.253 54.840 -0.158 0.000 0.895 63 L CB 2.073 43.997 42.059 -0.225 0.000 1.430 63 L HN -0.247 nan 8.230 nan 0.000 0.419 64 I N 5.227 125.633 120.570 -0.272 0.000 2.447 64 I HA 0.525 4.695 4.170 0.001 0.000 0.287 64 I C -0.776 175.169 176.117 -0.287 0.000 1.023 64 I CA -0.360 60.765 61.300 -0.292 0.000 1.083 64 I CB 1.886 39.731 38.000 -0.258 0.000 1.245 64 I HN 0.453 nan 8.210 nan 0.000 0.434 65 I N 7.141 127.560 120.570 -0.251 0.000 2.441 65 I HA 0.532 4.702 4.170 0.001 0.000 0.295 65 I C -0.910 175.126 176.117 -0.136 0.000 0.994 65 I CA -0.870 60.317 61.300 -0.188 0.000 1.144 65 I CB 1.836 39.755 38.000 -0.136 0.000 1.314 65 I HN 0.373 nan 8.210 nan 0.000 0.445 66 L N 2.521 123.674 121.223 -0.117 0.000 2.445 66 L HA 0.641 4.982 4.340 0.001 0.000 0.262 66 L C -0.994 175.830 176.870 -0.076 0.000 0.974 66 L CA -0.655 54.129 54.840 -0.094 0.000 0.822 66 L CB 1.781 43.765 42.059 -0.125 0.000 1.339 66 L HN 0.350 nan 8.230 nan 0.000 0.409 67 D N 2.304 122.677 120.400 -0.046 0.000 2.374 67 D HA 0.167 4.807 4.640 0.001 0.000 0.240 67 D C 0.714 176.966 176.300 -0.080 0.000 1.229 67 D CA -0.042 53.931 54.000 -0.044 0.000 0.895 67 D CB 1.036 41.832 40.800 -0.006 0.000 1.046 67 D HN 0.677 nan 8.370 nan 0.000 0.498 68 I N 3.451 123.955 120.570 -0.111 0.000 3.176 68 I HA 0.102 4.273 4.170 0.001 0.000 0.275 68 I C 1.988 178.051 176.117 -0.090 0.000 1.298 68 I CA 0.704 61.909 61.300 -0.159 0.000 1.445 68 I CB -0.183 37.682 38.000 -0.225 0.000 1.075 68 I HN 0.574 nan 8.210 nan 0.000 0.482 69 G N 0.041 108.807 108.800 -0.056 0.000 2.448 69 G HA2 -0.069 3.891 3.960 0.001 0.000 0.218 69 G HA3 -0.069 3.891 3.960 0.001 0.000 0.218 69 G C 0.975 175.863 174.900 -0.020 0.000 1.135 69 G CA -0.220 44.862 45.100 -0.030 0.000 0.784 69 G HN 0.278 nan 8.290 nan 0.000 0.543 70 L N 1.809 123.017 121.223 -0.025 0.000 2.600 70 L HA 0.098 4.439 4.340 0.001 0.000 0.278 70 L C -1.052 175.811 176.870 -0.012 0.000 1.139 70 L CA -1.212 53.620 54.840 -0.014 0.000 0.933 70 L CB 1.420 43.471 42.059 -0.013 0.000 1.266 70 L HN 0.068 nan 8.230 nan 0.000 0.471 71 P HA -0.224 nan 4.420 nan 0.000 0.214 71 P C 1.467 178.773 177.300 0.010 0.000 1.163 71 P CA 1.438 64.546 63.100 0.013 0.000 0.889 71 P CB 0.154 31.865 31.700 0.018 0.000 0.790 72 I N -0.699 119.874 120.570 0.006 0.000 2.623 72 I HA -0.212 3.958 4.170 0.001 0.000 0.261 72 I C 2.183 178.299 176.117 -0.001 0.000 1.204 72 I CA 1.458 62.761 61.300 0.005 0.000 1.444 72 I CB -1.399 36.604 38.000 0.005 0.000 1.094 72 I HN -0.103 nan 8.210 nan 0.000 0.451 73 A N 0.562 123.375 122.820 -0.013 0.000 2.066 73 A HA -0.102 4.218 4.320 0.001 0.000 0.218 73 A C 1.094 178.657 177.584 -0.034 0.000 1.157 73 A CA 0.694 52.714 52.037 -0.029 0.000 0.670 73 A CB -0.951 18.019 19.000 -0.050 0.000 0.804 73 A HN 0.659 nan 8.150 nan 0.000 0.453 74 N N -1.133 117.556 118.700 -0.018 0.000 2.705 74 N HA -0.204 4.537 4.740 0.001 0.000 0.255 74 N C 0.875 176.364 175.510 -0.035 0.000 1.008 74 N CA -0.038 53.014 53.050 0.002 0.000 0.742 74 N CB -1.142 37.356 38.487 0.017 0.000 0.906 74 N HN 0.546 nan 8.380 nan 0.000 0.541 75 G N 0.108 108.830 108.800 -0.130 0.000 2.514 75 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 75 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 75 G C 0.957 175.682 174.900 -0.292 0.000 1.198 75 G CA 1.109 46.034 45.100 -0.291 0.000 0.780 75 G HN 0.404 nan 8.290 nan 0.000 0.565 76 F N 1.691 121.631 119.950 -0.016 0.000 2.134 76 F HA 0.002 4.529 4.527 0.001 0.000 0.299 76 F C 2.771 178.563 175.800 -0.014 0.000 1.097 76 F CA 1.559 59.550 58.000 -0.015 0.000 1.264 76 F CB -0.516 38.477 39.000 -0.011 0.000 1.001 76 F HN 0.149 nan 8.300 nan 0.000 0.479 77 E N 0.362 120.653 120.200 0.153 0.000 2.051 77 E HA -0.107 4.243 4.350 0.001 0.000 0.192 77 E C 1.334 177.953 176.600 0.032 0.000 0.991 77 E CA 0.617 57.065 56.400 0.080 0.000 0.799 77 E CB -1.005 28.734 29.700 0.064 0.000 0.748 77 E HN 0.072 nan 8.360 nan 0.000 0.449 81 A N 1.771 124.594 122.820 0.006 0.000 1.933 81 A HA 0.094 4.414 4.320 0.001 0.000 0.218 81 A C 2.023 179.597 177.584 -0.017 0.000 1.175 81 A CA 2.006 54.041 52.037 -0.003 0.000 0.628 81 A CB -0.776 18.224 19.000 0.000 0.000 0.814 81 A HN 0.385 nan 8.150 nan 0.000 0.444 82 V N 0.099 119.998 119.914 -0.024 0.000 2.427 82 V HA -0.155 3.965 4.120 0.001 0.000 0.248 82 V C 2.413 178.482 176.094 -0.043 0.000 1.051 82 V CA 1.605 63.884 62.300 -0.036 0.000 1.048 82 V CB -0.740 31.054 31.823 -0.048 0.000 0.666 82 V HN 0.431 nan 8.190 nan 0.000 0.456 83 R N 0.437 120.920 120.500 -0.029 0.000 2.316 83 R HA 0.072 4.413 4.340 0.001 0.000 0.202 83 R C 0.818 177.093 176.300 -0.041 0.000 1.029 83 R CA 0.169 56.254 56.100 -0.026 0.000 1.018 83 R CB -0.316 29.987 30.300 0.004 0.000 0.888 83 R HN 0.515 nan 8.270 nan 0.000 0.471 84 K N 1.333 121.709 120.400 -0.040 0.000 2.258 84 K HA 0.148 4.469 4.320 0.001 0.000 0.264 84 K C -2.301 174.255 176.600 -0.073 0.000 1.007 84 K CA -1.737 54.525 56.287 -0.041 0.000 0.941 84 K CB 0.056 32.541 32.500 -0.026 0.000 0.966 84 K HN -0.174 nan 8.250 nan 0.000 0.480 85 P HA -0.077 nan 4.420 nan 0.000 0.266 85 P C -0.239 177.016 177.300 -0.075 0.000 1.180 85 P CA 0.660 63.713 63.100 -0.078 0.000 0.765 85 P CB 0.451 32.126 31.700 -0.043 0.000 0.806 86 G N 0.311 109.059 108.800 -0.087 0.000 2.351 86 G HA2 0.243 4.204 3.960 0.001 0.000 0.353 86 G HA3 0.243 4.204 3.960 0.001 0.000 0.353 86 G C 0.563 175.413 174.900 -0.085 0.000 1.358 86 G CA -0.133 44.924 45.100 -0.073 0.000 0.995 86 G HN 0.425 nan 8.290 nan 0.000 0.611 87 A N -0.224 122.559 122.820 -0.063 0.000 1.877 87 A HA 0.014 4.335 4.320 0.001 0.000 0.216 87 A C 1.713 179.265 177.584 -0.054 0.000 1.186 87 A CA 2.065 54.069 52.037 -0.055 0.000 0.620 87 A CB -0.354 18.614 19.000 -0.053 0.000 0.822 87 A HN 0.658 nan 8.150 nan 0.000 0.443 88 N N -0.361 118.311 118.700 -0.047 0.000 2.313 88 N HA -0.017 4.724 4.740 0.001 0.000 0.207 88 N C 1.378 176.842 175.510 -0.077 0.000 1.141 88 N CA 0.340 53.372 53.050 -0.030 0.000 0.830 88 N CB 0.232 38.730 38.487 0.018 0.000 1.008 88 N HN 0.728 nan 8.380 nan 0.000 0.481 89 Q N 0.580 120.280 119.800 -0.166 0.000 2.112 89 Q HA -0.178 4.162 4.340 0.001 0.000 0.206 89 Q C 0.293 176.141 176.000 -0.253 0.000 0.987 89 Q CA 1.688 57.321 55.803 -0.283 0.000 0.858 89 Q CB 0.018 28.449 28.738 -0.512 0.000 0.905 89 Q HN 0.595 nan 8.270 nan 0.000 0.420 90 H N -1.095 117.975 119.070 -0.001 0.000 2.528 90 H HA 0.240 4.796 4.556 0.001 0.000 0.282 90 H C -0.586 174.737 175.328 -0.009 0.000 1.097 90 H CA -0.464 55.585 56.048 0.001 0.000 1.121 90 H CB 0.787 30.561 29.762 0.019 0.000 1.590 90 H HN -0.001 nan 8.280 nan 0.000 0.553 91 T N 3.875 118.457 114.554 0.047 0.000 2.829 91 T HA 0.033 4.383 4.350 0.001 0.000 0.293 91 T C -2.241 172.405 174.700 -0.089 0.000 0.970 91 T CA -1.073 61.026 62.100 -0.003 0.000 1.168 91 T CB 0.592 69.459 68.868 -0.000 0.000 0.911 91 T HN 0.152 nan 8.240 nan 0.000 0.535 92 P HA 0.123 nan 4.420 nan 0.000 0.264 92 P C -0.558 176.464 177.300 -0.464 0.000 1.183 92 P CA 0.200 63.023 63.100 -0.461 0.000 0.763 92 P CB 0.237 31.384 31.700 -0.921 0.000 0.807 93 I N 3.272 123.589 120.570 -0.422 0.000 2.382 93 I HA 0.220 4.390 4.170 0.001 0.000 0.285 93 I C -0.377 175.525 176.117 -0.358 0.000 1.007 93 I CA -0.843 60.256 61.300 -0.334 0.000 1.142 93 I CB 1.655 39.534 38.000 -0.201 0.000 1.289 93 I HN -0.032 nan 8.210 nan 0.000 0.453 94 V N 6.975 126.668 119.914 -0.368 0.000 2.394 94 V HA 0.369 4.489 4.120 0.001 0.000 0.282 94 V C 0.243 176.240 176.094 -0.161 0.000 1.031 94 V CA -0.676 61.468 62.300 -0.259 0.000 0.881 94 V CB 1.748 33.407 31.823 -0.273 0.000 0.982 94 V HN 0.392 nan 8.190 nan 0.000 0.451 95 I N 5.993 126.496 120.570 -0.111 0.000 2.371 95 I HA 0.309 4.480 4.170 0.001 0.000 0.290 95 I C -0.223 175.865 176.117 -0.048 0.000 1.028 95 I CA -0.305 60.940 61.300 -0.092 0.000 1.345 95 I CB 1.069 39.015 38.000 -0.089 0.000 1.407 95 I HN 0.426 nan 8.210 nan 0.000 0.501 96 L N 6.988 128.191 121.223 -0.034 0.000 2.388 96 L HA 0.560 4.900 4.340 0.001 0.000 0.267 96 L C -0.497 176.363 176.870 -0.016 0.000 0.995 96 L CA 0.333 55.176 54.840 0.006 0.000 0.864 96 L CB 1.468 43.569 42.059 0.069 0.000 1.216 96 L HN 0.663 nan 8.230 nan 0.000 0.430 97 T N 2.711 117.237 114.554 -0.046 0.000 2.956 97 T HA 0.322 4.672 4.350 0.001 0.000 0.312 97 T C -1.183 173.458 174.700 -0.097 0.000 1.151 97 T CA -0.592 61.467 62.100 -0.068 0.000 1.024 97 T CB 1.208 70.043 68.868 -0.057 0.000 1.140 97 T HN 0.527 nan 8.240 nan 0.000 0.473 98 D N 3.111 123.437 120.400 -0.123 0.000 2.443 98 D HA 0.105 4.746 4.640 0.001 0.000 0.239 98 D C 0.661 176.916 176.300 -0.074 0.000 1.136 98 D CA 0.799 54.723 54.000 -0.127 0.000 0.879 98 D CB 0.439 41.161 40.800 -0.130 0.000 1.195 98 D HN 0.681 nan 8.370 nan 0.000 0.443 99 N N 0.687 119.349 118.700 -0.063 0.000 2.747 99 N HA -0.197 4.543 4.740 0.001 0.000 0.249 99 N C 0.038 175.534 175.510 -0.023 0.000 1.107 99 N CA 0.518 53.546 53.050 -0.036 0.000 0.707 99 N CB -1.443 37.027 38.487 -0.029 0.000 1.054 99 N HN 0.381 nan 8.380 nan 0.000 0.555 100 V N 0.098 119.998 119.914 -0.024 0.000 2.584 100 V HA 0.257 4.377 4.120 0.001 0.000 0.303 100 V C 1.052 177.144 176.094 -0.002 0.000 1.035 100 V CA 0.264 62.558 62.300 -0.011 0.000 1.172 100 V CB 0.737 32.554 31.823 -0.010 0.000 0.896 100 V HN 0.383 nan 8.190 nan 0.000 0.486 101 S N 3.191 118.895 115.700 0.006 0.000 2.693 101 S HA 0.408 4.878 4.470 0.001 0.000 0.276 101 S C 0.540 175.149 174.600 0.014 0.000 1.192 101 S CA -0.187 58.019 58.200 0.010 0.000 0.994 101 S CB 1.494 64.702 63.200 0.013 0.000 1.012 101 S HN 0.787 nan 8.310 nan 0.000 0.550 102 D N 0.759 121.167 120.400 0.013 0.000 2.144 102 D HA -0.055 4.585 4.640 0.001 0.000 0.200 102 D C 1.141 177.453 176.300 0.021 0.000 0.978 102 D CA 1.204 55.213 54.000 0.015 0.000 0.833 102 D CB -0.362 40.445 40.800 0.011 0.000 0.961 102 D HN 0.573 nan 8.370 nan 0.000 0.470 103 D N 0.013 120.426 120.400 0.021 0.000 2.097 103 D HA -0.108 4.533 4.640 0.001 0.000 0.197 103 D C 2.119 178.444 176.300 0.043 0.000 0.984 103 D CA 0.750 54.765 54.000 0.024 0.000 0.826 103 D CB -0.062 40.749 40.800 0.018 0.000 0.973 103 D HN 0.017 nan 8.370 nan 0.000 0.460 104 R N 0.899 121.430 120.500 0.051 0.000 2.075 104 R HA 0.037 4.378 4.340 0.001 0.000 0.232 104 R C 2.001 178.353 176.300 0.087 0.000 1.126 104 R CA 1.487 57.639 56.100 0.086 0.000 0.963 104 R CB -0.662 29.680 30.300 0.070 0.000 0.858 104 R HN 0.083 nan 8.270 nan 0.000 0.435 105 A N 0.795 123.645 122.820 0.050 0.000 1.873 105 A HA -0.273 4.048 4.320 0.001 0.000 0.218 105 A C 2.125 179.740 177.584 0.053 0.000 1.193 105 A CA 2.041 54.102 52.037 0.040 0.000 0.629 105 A CB -0.673 18.341 19.000 0.025 0.000 0.826 105 A HN 0.407 nan 8.150 nan 0.000 0.447 106 K N -0.670 119.758 120.400 0.047 0.000 2.032 106 K HA -0.228 4.093 4.320 0.001 0.000 0.209 106 K C 2.355 178.993 176.600 0.062 0.000 1.048 106 K CA 1.875 58.188 56.287 0.043 0.000 0.927 106 K CB -0.224 32.292 32.500 0.028 0.000 0.712 106 K HN 0.664 nan 8.250 nan 0.000 0.441 107 Q N -0.034 119.817 119.800 0.084 0.000 2.096 107 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 107 Q C 1.262 177.424 176.000 0.271 0.000 0.982 107 Q CA 0.960 56.837 55.803 0.123 0.000 0.850 107 Q CB -0.221 28.599 28.738 0.136 0.000 0.901 107 Q HN 0.379 nan 8.270 nan 0.000 0.422 111 A N -0.232 122.666 122.820 0.130 0.000 2.238 111 A HA 0.466 4.787 4.320 0.001 0.000 0.208 111 A C 1.857 179.498 177.584 0.096 0.000 1.177 111 A CA 1.511 53.644 52.037 0.160 0.000 0.804 111 A CB -0.590 18.645 19.000 0.392 0.000 0.823 111 A HN 2.333 nan 8.150 nan 0.000 0.482 112 G N -2.411 106.428 108.800 0.064 0.000 2.205 112 G HA2 0.204 4.165 3.960 0.001 0.000 0.180 112 G HA3 0.204 4.165 3.960 0.001 0.000 0.180 112 G C 0.400 175.302 174.900 0.003 0.000 1.004 112 G CA -0.008 45.112 45.100 0.034 0.000 0.670 112 G HN 1.436 nan 8.290 nan 0.000 0.496 113 A N 0.640 123.456 122.820 -0.006 0.000 2.531 113 A HA 0.632 4.953 4.320 0.001 0.000 0.236 113 A C 1.637 179.198 177.584 -0.038 0.000 1.062 113 A CA 1.334 53.342 52.037 -0.048 0.000 0.760 113 A CB 0.354 19.328 19.000 -0.045 0.000 0.995 113 A HN 0.960 nan 8.150 nan 0.000 0.501 114 S N 0.191 115.834 115.700 -0.096 0.000 2.387 114 S HA 0.110 4.581 4.470 0.001 0.000 0.226 114 S C 0.886 175.514 174.600 0.046 0.000 1.026 114 S CA 1.213 59.382 58.200 -0.053 0.000 0.972 114 S CB -0.096 62.945 63.200 -0.265 0.000 0.814 114 S HN 1.064 nan 8.310 nan 0.000 0.477 115 S N 0.037 115.738 115.700 0.001 0.000 2.542 115 S HA 0.508 4.978 4.470 0.001 0.000 0.276 115 S C -1.605 173.002 174.600 0.012 0.000 1.148 115 S CA -0.696 57.546 58.200 0.070 0.000 0.886 115 S CB 1.395 64.733 63.200 0.230 0.000 1.109 115 S HN -0.051 nan 8.310 nan 0.000 0.458 116 V N 4.200 124.127 119.914 0.022 0.000 2.448 116 V HA 0.666 4.787 4.120 0.001 0.000 0.295 116 V C -0.647 175.457 176.094 0.017 0.000 1.025 116 V CA -0.535 61.767 62.300 0.004 0.000 0.859 116 V CB 1.544 33.369 31.823 0.003 0.000 0.988 116 V HN 0.728 nan 8.190 nan 0.000 0.431 117 V N 3.358 123.281 119.914 0.015 0.000 2.483 117 V HA 0.370 4.490 4.120 0.001 0.000 0.297 117 V C -0.242 175.858 176.094 0.010 0.000 1.027 117 V CA -0.720 61.597 62.300 0.028 0.000 0.855 117 V CB 1.944 33.803 31.823 0.061 0.000 0.995 117 V HN 0.846 nan 8.190 nan 0.000 0.424 118 D N 3.668 124.070 120.400 0.003 0.000 2.382 118 D HA 0.082 4.723 4.640 0.001 0.000 0.259 118 D C 1.127 177.400 176.300 -0.044 0.000 1.224 118 D CA 0.233 54.217 54.000 -0.027 0.000 0.894 118 D CB 1.120 41.908 40.800 -0.020 0.000 1.127 118 D HN 0.493 nan 8.370 nan 0.000 0.487 119 K N 1.107 121.423 120.400 -0.140 0.000 2.113 119 K HA -0.139 4.181 4.320 0.001 0.000 0.208 119 K C 0.639 177.046 176.600 -0.322 0.000 1.047 119 K CA 0.648 56.721 56.287 -0.357 0.000 0.928 119 K CB -0.058 32.020 32.500 -0.704 0.000 0.716 119 K HN 0.410 nan 8.250 nan 0.000 0.446 120 S N 0.279 115.861 115.700 -0.197 0.000 3.447 120 S HA -0.133 4.337 4.470 0.001 0.000 0.371 120 S C 0.838 175.366 174.600 -0.120 0.000 0.951 120 S CA 0.487 58.626 58.200 -0.102 0.000 1.269 120 S CB -1.108 62.095 63.200 0.005 0.000 0.919 120 S HN 0.582 nan 8.310 nan 0.000 0.516 121 S N 0.807 116.343 115.700 -0.273 0.000 2.562 121 S HA -0.066 4.405 4.470 0.001 0.000 0.221 121 S C 1.486 176.104 174.600 0.029 0.000 0.975 121 S CA 0.410 58.476 58.200 -0.223 0.000 0.918 121 S CB -0.168 62.773 63.200 -0.432 0.000 0.772 121 S HN 0.826 nan 8.310 nan 0.000 0.531 122 N N 2.038 120.737 118.700 -0.001 0.000 2.571 122 N HA -0.045 4.695 4.740 0.001 0.000 0.189 122 N C -0.094 175.450 175.510 0.056 0.000 1.154 122 N CA 0.323 53.390 53.050 0.029 0.000 0.907 122 N CB -0.599 37.893 38.487 0.008 0.000 0.977 122 N HN 0.436 nan 8.380 nan 0.000 0.449 123 N N 0.497 119.249 118.700 0.086 0.000 2.648 123 N HA 0.056 4.796 4.740 0.001 0.000 0.261 123 N C 0.154 175.768 175.510 0.174 0.000 1.138 123 N CA -0.456 52.655 53.050 0.102 0.000 0.804 123 N CB 1.272 39.805 38.487 0.077 0.000 1.237 123 N HN -0.134 nan 8.380 nan 0.000 0.532 124 V N 3.037 123.054 119.914 0.170 0.000 2.568 124 V HA -0.174 3.947 4.120 0.001 0.000 0.253 124 V C 1.588 177.797 176.094 0.191 0.000 1.072 124 V CA 2.462 64.891 62.300 0.214 0.000 1.084 124 V CB -0.401 31.503 31.823 0.136 0.000 0.676 124 V HN 0.696 nan 8.190 nan 0.000 0.469 125 T N -0.232 114.394 114.554 0.120 0.000 2.737 125 T HA -0.143 4.207 4.350 0.001 0.000 0.265 125 T C 1.589 176.390 174.700 0.169 0.000 1.038 125 T CA 1.686 63.837 62.100 0.085 0.000 1.144 125 T CB -0.353 68.534 68.868 0.032 0.000 0.866 125 T HN 0.526 nan 8.240 nan 0.000 0.434 126 D N 0.619 121.125 120.400 0.176 0.000 2.097 126 D HA -0.028 4.612 4.640 0.001 0.000 0.197 126 D C 1.742 178.220 176.300 0.297 0.000 0.984 126 D CA 0.526 54.643 54.000 0.195 0.000 0.826 126 D CB -0.483 40.405 40.800 0.146 0.000 0.973 126 D HN 0.163 nan 8.370 nan 0.000 0.460 127 F N 0.938 120.963 119.950 0.125 0.000 2.065 127 F HA -0.279 4.249 4.527 0.001 0.000 0.298 127 F C 2.260 178.163 175.800 0.171 0.000 1.112 127 F CA 1.190 59.267 58.000 0.128 0.000 1.212 127 F CB -1.239 37.825 39.000 0.107 0.000 0.975 127 F HN 0.048 nan 8.300 nan 0.000 0.476 128 Y N 0.364 120.705 120.300 0.067 0.000 2.097 128 Y HA -0.125 4.425 4.550 0.001 0.000 0.282 128 Y C 2.590 178.542 175.900 0.086 0.000 1.152 128 Y CA 2.181 60.257 58.100 -0.040 0.000 1.136 128 Y CB -0.916 37.520 38.460 -0.040 0.000 0.975 128 Y HN 0.068 nan 8.280 nan 0.000 0.498 129 G N -0.389 108.658 108.800 0.412 0.000 2.408 129 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 129 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 129 G C 1.673 176.734 174.900 0.269 0.000 1.150 129 G CA 0.666 45.983 45.100 0.361 0.000 0.776 129 G HN 0.337 nan 8.290 nan 0.000 0.542 130 R N -0.167 120.480 120.500 0.244 0.000 2.081 130 R HA 0.035 4.376 4.340 0.001 0.000 0.235 130 R C 2.538 178.972 176.300 0.224 0.000 1.131 130 R CA 1.073 57.303 56.100 0.218 0.000 0.960 130 R CB -0.370 30.077 30.300 0.244 0.000 0.856 130 R HN 0.387 nan 8.270 nan 0.000 0.436 131 I N -0.444 120.256 120.570 0.216 0.000 2.127 131 I HA -0.340 3.830 4.170 0.001 0.000 0.241 131 I C 2.313 178.587 176.117 0.260 0.000 1.075 131 I CA 1.389 62.815 61.300 0.212 0.000 1.334 131 I CB -0.408 37.579 38.000 -0.022 0.000 1.040 131 I HN 0.167 nan 8.210 nan 0.000 0.405 132 Y N 1.863 122.162 120.300 -0.001 0.000 2.224 132 Y HA -0.256 4.295 4.550 0.001 0.000 0.289 132 Y C 2.431 178.414 175.900 0.139 0.000 1.146 132 Y CA 1.101 59.218 58.100 0.028 0.000 1.182 132 Y CB -0.587 37.856 38.460 -0.027 0.000 0.983 132 Y HN 0.121 nan 8.280 nan 0.000 0.524 133 A N 0.514 123.310 122.820 -0.040 0.000 1.902 133 A HA -0.171 4.149 4.320 0.001 0.000 0.217 133 A C 2.359 179.945 177.584 0.004 0.000 1.181 133 A CA 2.012 53.977 52.037 -0.121 0.000 0.623 133 A CB -1.149 17.847 19.000 -0.006 0.000 0.818 133 A HN 0.557 nan 8.150 nan 0.000 0.443 134 I N -1.971 118.680 120.570 0.135 0.000 2.127 134 I HA -0.264 3.907 4.170 0.001 0.000 0.241 134 I C 2.310 178.536 176.117 0.183 0.000 1.075 134 I CA 1.633 63.062 61.300 0.215 0.000 1.334 134 I CB -0.371 37.720 38.000 0.152 0.000 1.040 134 I HN 0.332 nan 8.210 nan 0.000 0.405 135 F N -0.115 119.901 119.950 0.110 0.000 2.206 135 F HA -0.189 4.339 4.527 0.001 0.000 0.298 135 F C 2.890 178.708 175.800 0.030 0.000 1.090 135 F CA 1.543 59.598 58.000 0.092 0.000 1.323 135 F CB -0.471 38.560 39.000 0.052 0.000 1.028 135 F HN -0.012 nan 8.300 nan 0.000 0.492 136 S N -0.677 115.067 115.700 0.073 0.000 2.348 136 S HA -0.279 4.191 4.470 0.001 0.000 0.221 136 S C 2.063 176.615 174.600 -0.080 0.000 1.033 136 S CA 1.392 59.533 58.200 -0.099 0.000 1.010 136 S CB -0.685 62.220 63.200 -0.492 0.000 0.891 136 S HN 0.447 nan 8.310 nan 0.000 0.442 137 Y N 0.352 120.523 120.300 -0.215 0.000 2.089 137 Y HA -0.147 4.403 4.550 0.001 0.000 0.282 137 Y C 1.896 177.587 175.900 -0.349 0.000 1.139 137 Y CA 2.119 60.007 58.100 -0.353 0.000 1.123 137 Y CB -0.738 37.397 38.460 -0.542 0.000 0.980 137 Y HN 0.402 nan 8.280 nan 0.000 0.493 138 W N -0.212 121.069 121.300 -0.033 0.000 2.519 138 W HA -0.027 4.633 4.660 0.001 0.000 0.266 138 W C 1.874 178.308 176.519 -0.141 0.000 1.253 138 W CA 0.771 58.055 57.345 -0.101 0.000 1.274 138 W CB -0.026 29.407 29.460 -0.045 0.000 1.114 138 W HN 0.067 nan 8.180 nan 0.000 0.596 139 L N -0.892 120.374 121.223 0.072 0.000 2.463 139 L HA 0.106 4.447 4.340 0.001 0.000 0.219 139 L C 2.094 178.947 176.870 -0.028 0.000 1.088 139 L CA 1.413 56.280 54.840 0.045 0.000 0.849 139 L CB -0.542 41.583 42.059 0.109 0.000 1.012 139 L HN -0.028 nan 8.230 nan 0.000 0.468 140 T N -5.756 108.746 114.554 -0.087 0.000 3.004 140 T HA 0.205 4.555 4.350 0.001 0.000 0.266 140 T C 1.214 175.821 174.700 -0.155 0.000 0.986 140 T CA 0.053 62.100 62.100 -0.087 0.000 0.902 140 T CB 0.518 69.362 68.868 -0.040 0.000 1.118 140 T HN -0.066 nan 8.240 nan 0.000 0.522 141 V N 1.118 120.855 119.914 -0.296 0.000 2.721 141 V HA 0.308 4.428 4.120 0.001 0.000 0.236 141 V C 0.984 176.820 176.094 -0.430 0.000 1.116 141 V CA 0.112 62.175 62.300 -0.395 0.000 1.148 141 V CB -0.511 30.986 31.823 -0.544 0.000 0.886 141 V HN 0.457 nan 8.190 nan 0.000 0.490 142 N N 0.936 119.251 118.700 -0.641 0.000 2.458 142 N HA -0.093 4.647 4.740 0.001 0.000 0.258 142 N C 0.114 175.554 175.510 -0.117 0.000 1.219 142 N CA 0.195 53.016 53.050 -0.382 0.000 0.902 142 N CB 0.035 38.342 38.487 -0.301 0.000 1.076 142 N HN 0.475 nan 8.380 nan 0.000 0.455 143 H N 4.115 123.130 119.070 -0.092 0.000 2.964 143 H HA 0.091 4.647 4.556 0.001 0.000 0.328 143 H C -0.701 174.625 175.328 -0.003 0.000 1.030 143 H CA 0.165 56.187 56.048 -0.043 0.000 1.445 143 H CB 0.158 29.904 29.762 -0.026 0.000 1.449 143 H HN 0.474 nan 8.280 nan 0.000 0.581 144 C N 6.759 125.733 119.300 -0.544 0.000 2.379 144 C HA 0.207 4.668 4.460 0.001 0.000 0.323 144 C C 0.573 175.327 174.990 -0.394 0.000 1.262 144 C CA -0.848 57.986 59.018 -0.306 0.000 1.581 144 C CB 1.119 28.765 27.740 -0.155 0.000 2.221 144 C HN 0.914 nan 8.230 nan 0.000 0.497 145 Q N 0.000 119.721 119.800 -0.132 0.000 2.315 145 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 145 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 145 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 145 Q HN 0.000 nan 8.270 nan 0.000 0.481