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 1i12_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPDGFYIRRM EEGDLEQVTE TLKVLTTVGT ITPESFCKLI KYWNEATVWN DATA SEQUENCE XXXDKKIMQY NPMVIVDKRT ETVAATGNII IERKIIHELG LCGHIEDIAV DATA SEQUENCE NSKYQGQGLG KLLIDQLVTI GFDYGCYKII LDCDEKNVKF YEKCGFSNAG DATA SEQUENCE VEMQIRK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.929 176.870 0.098 0.000 1.165 3 L CA 0.000 54.886 54.840 0.076 0.000 0.813 3 L CB 0.000 42.128 42.059 0.116 0.000 0.961 4 P HA 0.260 nan 4.420 nan 0.000 0.274 4 P C -1.173 176.257 177.300 0.217 0.000 1.260 4 P CA -0.409 62.774 63.100 0.138 0.000 0.793 4 P CB 0.309 32.076 31.700 0.112 0.000 1.048 5 D N -1.227 119.285 120.400 0.187 0.000 2.425 5 D HA 0.377 5.017 4.640 -0.000 0.000 0.247 5 D C 1.284 177.690 176.300 0.176 0.000 1.147 5 D CA 1.517 55.610 54.000 0.154 0.000 0.879 5 D CB -0.083 40.777 40.800 0.100 0.000 1.179 5 D HN 0.725 nan 8.370 nan 0.000 0.456 6 G N 1.076 109.919 108.800 0.072 0.000 2.175 6 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 6 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 6 G C -0.066 174.637 174.900 -0.329 0.000 0.982 6 G CA -0.419 44.611 45.100 -0.117 0.000 0.641 6 G HN 0.396 nan 8.290 nan 0.000 0.527 7 F N -0.344 119.657 119.950 0.085 0.000 2.593 7 F HA 0.796 5.323 4.527 -0.000 0.000 0.320 7 F C 0.149 176.035 175.800 0.144 0.000 1.060 7 F CA -1.111 56.925 58.000 0.060 0.000 0.940 7 F CB 1.731 40.723 39.000 -0.014 0.000 1.268 7 F HN 0.295 nan 8.300 nan 0.000 0.475 8 Y N 0.202 120.606 120.300 0.175 0.000 2.644 8 Y HA 0.813 5.363 4.550 -0.000 0.000 0.338 8 Y C -1.907 174.045 175.900 0.086 0.000 1.119 8 Y CA -1.870 56.291 58.100 0.102 0.000 1.060 8 Y CB 1.310 39.802 38.460 0.053 0.000 1.294 8 Y HN 0.622 nan 8.280 nan 0.000 0.472 9 I N 2.654 123.288 120.570 0.106 0.000 2.569 9 I HA 0.741 4.911 4.170 -0.000 0.000 0.296 9 I C -1.139 175.050 176.117 0.120 0.000 1.028 9 I CA -0.992 60.308 61.300 -0.001 0.000 1.082 9 I CB 1.620 39.631 38.000 0.019 0.000 1.264 9 I HN 0.999 nan 8.210 nan 0.000 0.429 10 R N 4.915 125.451 120.500 0.061 0.000 2.733 10 R HA 0.538 4.878 4.340 -0.000 0.000 0.272 10 R C -1.322 175.026 176.300 0.079 0.000 1.029 10 R CA -1.125 55.050 56.100 0.126 0.000 0.888 10 R CB 0.925 31.372 30.300 0.244 0.000 1.251 10 R HN 0.467 nan 8.270 nan 0.000 0.464 11 R N 0.881 121.433 120.500 0.087 0.000 2.643 11 R HA 0.097 4.437 4.340 -0.000 0.000 0.270 11 R C 0.254 176.617 176.300 0.105 0.000 1.061 11 R CA -0.151 55.999 56.100 0.084 0.000 1.107 11 R CB 0.537 30.886 30.300 0.081 0.000 0.999 11 R HN 0.544 nan 8.270 nan 0.000 0.460 12 M N 2.022 121.699 119.600 0.128 0.000 2.252 12 M HA -0.001 4.479 4.480 -0.000 0.000 0.333 12 M C -0.424 175.968 176.300 0.154 0.000 1.111 12 M CA 1.203 56.604 55.300 0.167 0.000 1.140 12 M CB 0.503 33.253 32.600 0.251 0.000 1.538 12 M HN 0.515 nan 8.290 nan 0.000 0.448 13 E N 1.110 121.409 120.200 0.166 0.000 2.410 13 E HA 0.128 4.477 4.350 -0.000 0.000 0.269 13 E C 0.152 176.870 176.600 0.196 0.000 0.937 13 E CA -0.514 55.966 56.400 0.133 0.000 0.793 13 E CB 1.376 31.146 29.700 0.117 0.000 1.314 13 E HN 0.741 nan 8.360 nan 0.000 0.447 14 E N 0.449 120.728 120.200 0.132 0.000 2.160 14 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 14 E C 1.445 178.236 176.600 0.318 0.000 0.991 14 E CA 1.289 57.823 56.400 0.224 0.000 0.810 14 E CB -0.217 29.544 29.700 0.101 0.000 0.742 14 E HN 0.637 nan 8.360 nan 0.000 0.466 15 G N 1.025 109.937 108.800 0.186 0.000 2.744 15 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.211 15 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.211 15 G C 0.806 175.763 174.900 0.096 0.000 1.143 15 G CA 0.383 45.556 45.100 0.122 0.000 0.788 15 G HN 0.116 nan 8.290 nan 0.000 0.534 16 D N 0.125 120.622 120.400 0.162 0.000 2.363 16 D HA -0.020 4.620 4.640 -0.000 0.000 0.226 16 D C 2.254 178.505 176.300 -0.081 0.000 1.020 16 D CA -0.157 53.897 54.000 0.091 0.000 0.892 16 D CB 0.282 41.187 40.800 0.175 0.000 0.900 16 D HN 0.238 nan 8.370 nan 0.000 0.531 17 L N 1.498 122.543 121.223 -0.297 0.000 1.990 17 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 17 L C 2.100 178.746 176.870 -0.373 0.000 1.072 17 L CA 1.968 56.358 54.840 -0.749 0.000 0.755 17 L CB -0.526 41.034 42.059 -0.832 0.000 0.889 17 L HN -0.032 nan 8.230 nan 0.000 0.432 18 E N -1.319 118.758 120.200 -0.206 0.000 2.051 18 E HA -0.260 4.089 4.350 -0.000 0.000 0.192 18 E C 2.156 178.704 176.600 -0.087 0.000 0.991 18 E CA 1.505 57.829 56.400 -0.127 0.000 0.799 18 E CB -0.142 29.513 29.700 -0.075 0.000 0.748 18 E HN 0.696 nan 8.360 nan 0.000 0.449 19 Q N -0.335 119.428 119.800 -0.062 0.000 2.137 19 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 19 Q C 2.301 178.285 176.000 -0.026 0.000 0.960 19 Q CA 1.112 56.899 55.803 -0.027 0.000 0.847 19 Q CB 0.286 29.020 28.738 -0.006 0.000 0.915 19 Q HN 0.206 nan 8.270 nan 0.000 0.448 20 V N 0.561 120.449 119.914 -0.042 0.000 2.427 20 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 20 V C 2.103 178.180 176.094 -0.028 0.000 1.051 20 V CA 2.011 64.304 62.300 -0.012 0.000 1.048 20 V CB -0.592 31.247 31.823 0.028 0.000 0.666 20 V HN 0.425 nan 8.190 nan 0.000 0.456 21 T N -0.347 114.159 114.554 -0.081 0.000 2.746 21 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 21 T C 1.916 176.599 174.700 -0.028 0.000 1.039 21 T CA 1.914 63.976 62.100 -0.063 0.000 1.142 21 T CB -0.171 68.638 68.868 -0.098 0.000 0.866 21 T HN 0.557 nan 8.240 nan 0.000 0.444 22 E N 0.873 121.059 120.200 -0.024 0.000 2.077 22 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 22 E C 2.248 178.854 176.600 0.010 0.000 0.989 22 E CA 1.665 58.063 56.400 -0.004 0.000 0.800 22 E CB -0.634 29.068 29.700 0.003 0.000 0.746 22 E HN 0.377 nan 8.360 nan 0.000 0.452 23 T N 0.838 115.400 114.554 0.014 0.000 2.708 23 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 23 T C 1.775 176.486 174.700 0.018 0.000 1.037 23 T CA 1.386 63.499 62.100 0.021 0.000 1.146 23 T CB -0.301 68.577 68.868 0.017 0.000 0.865 23 T HN 0.138 nan 8.240 nan 0.000 0.435 24 L N 0.653 121.889 121.223 0.021 0.000 2.362 24 L HA -0.035 4.304 4.340 -0.000 0.000 0.219 24 L C 2.350 179.231 176.870 0.018 0.000 1.134 24 L CA 0.668 55.525 54.840 0.027 0.000 0.807 24 L CB -0.380 41.706 42.059 0.044 0.000 0.927 24 L HN 0.089 nan 8.230 nan 0.000 0.447 25 K N 0.125 120.532 120.400 0.011 0.000 2.360 25 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 25 K C 1.956 178.559 176.600 0.004 0.000 1.046 25 K CA 1.335 57.626 56.287 0.007 0.000 0.945 25 K CB -0.574 31.927 32.500 0.002 0.000 0.750 25 K HN 0.420 nan 8.250 nan 0.000 0.464 26 V N -1.546 118.370 119.914 0.002 0.000 3.217 26 V HA -0.049 4.071 4.120 -0.000 0.000 0.264 26 V C 1.823 177.913 176.094 -0.007 0.000 1.135 26 V CA 0.791 63.087 62.300 -0.006 0.000 1.142 26 V CB -0.497 31.317 31.823 -0.015 0.000 0.754 26 V HN 0.052 nan 8.190 nan 0.000 0.484 27 L N -0.228 120.997 121.223 0.003 0.000 2.269 27 L HA 0.513 4.853 4.340 -0.000 0.000 0.200 27 L C 0.976 177.855 176.870 0.015 0.000 1.069 27 L CA 2.084 56.930 54.840 0.010 0.000 0.804 27 L CB 0.786 42.857 42.059 0.021 0.000 0.987 27 L HN 0.555 nan 8.230 nan 0.000 0.468 28 T N -2.818 111.747 114.554 0.018 0.000 2.658 28 T HA 0.183 4.533 4.350 -0.000 0.000 0.306 28 T C -1.100 173.611 174.700 0.018 0.000 1.544 28 T CA 0.028 62.140 62.100 0.019 0.000 0.991 28 T CB 0.695 69.579 68.868 0.026 0.000 1.774 28 T HN 0.095 nan 8.240 nan 0.000 0.479 29 T N 1.626 116.190 114.554 0.017 0.000 2.799 29 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 29 T C 1.110 175.821 174.700 0.018 0.000 0.947 29 T CA 0.077 62.186 62.100 0.014 0.000 1.141 29 T CB 0.101 68.976 68.868 0.012 0.000 0.891 29 T HN 0.380 nan 8.240 nan 0.000 0.533 30 V N 5.063 124.984 119.914 0.012 0.000 2.672 30 V HA 0.380 4.500 4.120 -0.000 0.000 0.242 30 V C 1.855 177.952 176.094 0.004 0.000 1.059 30 V CA 0.953 63.261 62.300 0.013 0.000 1.081 30 V CB -1.374 30.450 31.823 0.003 0.000 0.752 30 V HN 1.349 nan 8.190 nan 0.000 0.472 31 G N 0.521 109.319 108.800 -0.004 0.000 2.642 31 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 31 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 31 G C -0.140 174.749 174.900 -0.019 0.000 1.338 31 G CA -0.183 44.912 45.100 -0.008 0.000 0.883 31 G HN 0.361 nan 8.290 nan 0.000 0.570 32 T N 0.634 115.177 114.554 -0.019 0.000 2.795 32 T HA 0.647 4.996 4.350 -0.000 0.000 0.282 32 T C 0.282 174.966 174.700 -0.027 0.000 0.980 32 T CA 0.073 62.156 62.100 -0.028 0.000 1.012 32 T CB 0.956 69.811 68.868 -0.022 0.000 0.936 32 T HN 0.612 nan 8.240 nan 0.000 0.457 33 I N 2.752 123.297 120.570 -0.043 0.000 2.533 33 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 33 I C 0.741 176.838 176.117 -0.034 0.000 1.056 33 I CA -1.001 60.280 61.300 -0.032 0.000 1.057 33 I CB 2.318 40.291 38.000 -0.044 0.000 1.240 33 I HN 0.638 nan 8.210 nan 0.000 0.423 34 T N 2.009 116.559 114.554 -0.008 0.000 2.913 34 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 34 T C -2.041 172.673 174.700 0.023 0.000 1.029 34 T CA -1.555 60.543 62.100 -0.003 0.000 1.104 34 T CB 1.383 70.250 68.868 -0.000 0.000 0.964 34 T HN 0.277 nan 8.240 nan 0.000 0.532 35 P HA -0.077 nan 4.420 nan 0.000 0.216 35 P C 1.449 178.795 177.300 0.075 0.000 1.150 35 P CA 0.946 64.080 63.100 0.056 0.000 0.837 35 P CB 0.125 31.843 31.700 0.029 0.000 0.786 36 E N -0.635 119.586 120.200 0.036 0.000 2.051 36 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 36 E C 1.863 178.470 176.600 0.010 0.000 0.991 36 E CA 1.401 57.812 56.400 0.018 0.000 0.799 36 E CB -0.299 29.403 29.700 0.003 0.000 0.748 36 E HN 0.068 nan 8.360 nan 0.000 0.449 37 S N -0.144 115.565 115.700 0.016 0.000 2.383 37 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 37 S C 1.449 176.045 174.600 -0.006 0.000 1.026 37 S CA 0.789 58.983 58.200 -0.009 0.000 0.981 37 S CB -0.332 62.864 63.200 -0.006 0.000 0.818 37 S HN 0.348 nan 8.310 nan 0.000 0.472 38 F N 1.315 121.198 119.950 -0.112 0.000 2.186 38 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 38 F C 2.576 178.294 175.800 -0.136 0.000 1.090 38 F CA 0.673 58.587 58.000 -0.143 0.000 1.307 38 F CB -0.734 38.204 39.000 -0.103 0.000 1.019 38 F HN 0.278 nan 8.300 nan 0.000 0.489 39 C N 1.084 120.367 119.300 -0.029 0.000 2.425 39 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 39 C C 2.760 177.654 174.990 -0.161 0.000 1.280 39 C CA 1.468 60.429 59.018 -0.096 0.000 1.744 39 C CB -1.267 26.467 27.740 -0.010 0.000 1.989 39 C HN 0.465 nan 8.230 nan 0.000 0.491 40 K N -0.067 120.249 120.400 -0.140 0.000 2.097 40 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 40 K C 1.800 178.269 176.600 -0.218 0.000 1.050 40 K CA 1.206 57.409 56.287 -0.139 0.000 0.938 40 K CB -0.344 32.089 32.500 -0.110 0.000 0.718 40 K HN 0.451 nan 8.250 nan 0.000 0.442 41 L N 1.270 122.274 121.223 -0.365 0.000 2.056 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 41 L C 1.861 178.324 176.870 -0.679 0.000 1.078 41 L CA 1.468 55.959 54.840 -0.583 0.000 0.749 41 L CB -0.201 41.375 42.059 -0.804 0.000 0.901 41 L HN 0.088 nan 8.230 nan 0.000 0.433 42 I N -0.059 120.122 120.570 -0.649 0.000 2.394 42 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 42 I C 2.459 178.488 176.117 -0.146 0.000 1.136 42 I CA 1.265 62.321 61.300 -0.406 0.000 1.425 42 I CB -1.117 36.634 38.000 -0.415 0.000 1.079 42 I HN 0.443 nan 8.210 nan 0.000 0.425 43 K N 0.430 120.755 120.400 -0.126 0.000 2.057 43 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 43 K C 2.449 179.072 176.600 0.038 0.000 1.049 43 K CA 1.471 57.741 56.287 -0.028 0.000 0.931 43 K CB -0.342 32.143 32.500 -0.025 0.000 0.714 43 K HN 0.171 nan 8.250 nan 0.000 0.440 44 Y N 0.039 120.270 120.300 -0.115 0.000 2.145 44 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 44 Y C 1.557 177.509 175.900 0.086 0.000 1.145 44 Y CA 1.564 59.632 58.100 -0.055 0.000 1.148 44 Y CB -0.444 37.923 38.460 -0.155 0.000 0.981 44 Y HN 0.166 nan 8.280 nan 0.000 0.507 45 W N 0.681 121.759 121.300 -0.370 0.000 2.465 45 W HA -0.078 4.582 4.660 -0.000 0.000 0.268 45 W C 1.514 177.920 176.519 -0.187 0.000 1.242 45 W CA 0.972 58.068 57.345 -0.416 0.000 1.248 45 W CB -1.038 28.221 29.460 -0.336 0.000 1.118 45 W HN 0.199 nan 8.180 nan 0.000 0.587 46 N N -0.267 118.482 118.700 0.080 0.000 2.336 46 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 46 N C 1.098 176.628 175.510 0.035 0.000 1.113 46 N CA 0.676 53.760 53.050 0.056 0.000 0.858 46 N CB 0.116 38.632 38.487 0.049 0.000 0.970 46 N HN 0.351 nan 8.380 nan 0.000 0.471 47 E N -0.318 119.894 120.200 0.021 0.000 2.421 47 E HA 0.282 4.632 4.350 -0.000 0.000 0.209 47 E C 0.059 176.670 176.600 0.018 0.000 0.871 47 E CA -0.190 56.228 56.400 0.029 0.000 1.064 47 E CB 0.588 30.322 29.700 0.055 0.000 1.075 47 E HN 0.108 nan 8.360 nan 0.000 0.513 48 A N 2.360 125.159 122.820 -0.034 0.000 2.484 48 A HA 0.220 4.540 4.320 -0.000 0.000 0.268 48 A C 0.417 177.995 177.584 -0.010 0.000 1.114 48 A CA 0.183 52.205 52.037 -0.026 0.000 0.780 48 A CB -0.414 18.494 19.000 -0.153 0.000 1.061 48 A HN 0.144 nan 8.150 nan 0.000 0.505 49 T N -0.331 114.228 114.554 0.009 0.000 2.932 49 T HA 0.644 4.994 4.350 -0.000 0.000 0.289 49 T C -0.372 174.322 174.700 -0.010 0.000 1.039 49 T CA -0.801 61.286 62.100 -0.021 0.000 1.024 49 T CB 1.399 70.262 68.868 -0.007 0.000 1.090 49 T HN 0.421 nan 8.240 nan 0.000 0.496 50 V N 2.005 121.880 119.914 -0.065 0.000 2.439 50 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 50 V C -0.107 176.004 176.094 0.027 0.000 1.039 50 V CA -1.153 61.131 62.300 -0.026 0.000 0.913 50 V CB 1.022 32.771 31.823 -0.123 0.000 0.983 50 V HN 0.982 nan 8.190 nan 0.000 0.460 51 W N 6.822 128.098 121.300 -0.041 0.000 2.231 51 W HA 0.351 5.011 4.660 -0.000 0.000 0.341 51 W C 0.240 176.744 176.519 -0.026 0.000 1.298 51 W CA 0.286 57.617 57.345 -0.024 0.000 1.266 51 W CB 0.243 29.697 29.460 -0.009 0.000 1.172 51 W HN 0.888 nan 8.180 nan 0.000 0.568 57 K N 1.412 121.776 120.400 -0.060 0.000 2.413 57 K HA 0.335 4.655 4.320 -0.000 0.000 0.257 57 K C -0.962 175.612 176.600 -0.043 0.000 0.946 57 K CA -0.641 55.623 56.287 -0.039 0.000 0.823 57 K CB 1.528 33.991 32.500 -0.062 0.000 1.109 57 K HN 0.149 nan 8.250 nan 0.000 0.427 58 K N 4.806 125.208 120.400 0.002 0.000 2.250 58 K HA 0.330 4.649 4.320 -0.000 0.000 0.280 58 K C -0.451 176.147 176.600 -0.003 0.000 1.098 58 K CA -0.094 56.192 56.287 -0.002 0.000 0.916 58 K CB 0.600 33.117 32.500 0.028 0.000 1.209 58 K HN 0.398 nan 8.250 nan 0.000 0.461 59 I N 4.354 124.836 120.570 -0.148 0.000 2.330 59 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 59 I C -0.133 175.772 176.117 -0.354 0.000 1.001 59 I CA -0.849 60.178 61.300 -0.456 0.000 1.193 59 I CB 1.099 38.742 38.000 -0.595 0.000 1.345 59 I HN 0.346 nan 8.210 nan 0.000 0.461 60 M N 5.537 124.979 119.600 -0.264 0.000 2.200 60 M HA 0.115 4.595 4.480 -0.000 0.000 0.355 60 M C 1.121 177.300 176.300 -0.201 0.000 1.283 60 M CA 0.355 55.586 55.300 -0.115 0.000 1.124 60 M CB 0.851 33.474 32.600 0.038 0.000 1.625 60 M HN 0.665 nan 8.290 nan 0.000 0.463 61 Q N 2.797 122.504 119.800 -0.155 0.000 2.084 61 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 61 Q C -0.611 175.170 176.000 -0.363 0.000 0.978 61 Q CA 1.515 57.175 55.803 -0.238 0.000 0.844 61 Q CB 0.333 28.970 28.738 -0.168 0.000 0.898 61 Q HN 0.619 nan 8.270 nan 0.000 0.426 62 Y N 0.155 120.272 120.300 -0.306 0.000 2.377 62 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 62 Y C -0.341 175.367 175.900 -0.319 0.000 1.011 62 Y CA -0.877 56.941 58.100 -0.470 0.000 1.093 62 Y CB 1.524 39.403 38.460 -0.968 0.000 1.201 62 Y HN -0.017 nan 8.280 nan 0.000 0.455 63 N N 4.182 122.793 118.700 -0.149 0.000 2.733 63 N HA 0.160 4.900 4.740 -0.000 0.000 0.271 63 N C -3.187 172.269 175.510 -0.090 0.000 1.720 63 N CA -1.189 51.824 53.050 -0.061 0.000 0.803 63 N CB 1.576 40.068 38.487 0.008 0.000 1.208 63 N HN 0.328 nan 8.380 nan 0.000 0.498 64 P HA 0.239 nan 4.420 nan 0.000 0.282 64 P C -0.370 176.955 177.300 0.042 0.000 1.262 64 P CA -0.169 62.904 63.100 -0.044 0.000 0.773 64 P CB 0.950 32.666 31.700 0.026 0.000 0.879 65 M N 3.263 122.885 119.600 0.036 0.000 2.602 65 M HA 0.477 4.957 4.480 -0.000 0.000 0.312 65 M C -0.088 176.232 176.300 0.033 0.000 1.181 65 M CA -1.145 54.176 55.300 0.035 0.000 0.910 65 M CB 2.230 34.837 32.600 0.011 0.000 1.723 65 M HN 0.162 nan 8.290 nan 0.000 0.459 66 V N 0.370 120.289 119.914 0.009 0.000 2.735 66 V HA 0.678 4.797 4.120 -0.000 0.000 0.310 66 V C -0.731 175.300 176.094 -0.105 0.000 1.061 66 V CA -0.862 61.419 62.300 -0.031 0.000 0.913 66 V CB 2.454 34.264 31.823 -0.022 0.000 1.005 66 V HN 0.655 nan 8.190 nan 0.000 0.428 67 I N 4.029 124.525 120.570 -0.124 0.000 2.331 67 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 67 I C -0.155 175.841 176.117 -0.201 0.000 0.998 67 I CA -0.497 60.705 61.300 -0.163 0.000 1.267 67 I CB 1.446 39.364 38.000 -0.135 0.000 1.386 67 I HN 0.490 nan 8.210 nan 0.000 0.476 68 V N 4.933 124.649 119.914 -0.329 0.000 2.495 68 V HA 0.243 4.363 4.120 -0.000 0.000 0.298 68 V C -0.124 175.859 176.094 -0.186 0.000 1.031 68 V CA -0.796 61.302 62.300 -0.335 0.000 0.871 68 V CB 2.264 33.692 31.823 -0.657 0.000 0.988 68 V HN 0.646 nan 8.190 nan 0.000 0.432 69 D N 3.679 123.963 120.400 -0.193 0.000 2.336 69 D HA 0.167 4.807 4.640 -0.000 0.000 0.249 69 D C 1.011 177.181 176.300 -0.216 0.000 1.213 69 D CA -0.025 53.699 54.000 -0.459 0.000 0.870 69 D CB 1.235 41.884 40.800 -0.252 0.000 1.076 69 D HN 0.490 nan 8.370 nan 0.000 0.483 70 K N 2.756 123.035 120.400 -0.201 0.000 2.280 70 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 70 K C 1.883 178.455 176.600 -0.046 0.000 1.047 70 K CA 0.633 56.908 56.287 -0.019 0.000 0.942 70 K CB 0.312 32.818 32.500 0.010 0.000 0.739 70 K HN 0.375 nan 8.250 nan 0.000 0.457 71 R N 0.104 120.545 120.500 -0.098 0.000 2.091 71 R HA -0.113 4.226 4.340 -0.000 0.000 0.238 71 R C 1.856 178.147 176.300 -0.016 0.000 1.136 71 R CA 1.987 58.056 56.100 -0.051 0.000 0.959 71 R CB -0.290 29.979 30.300 -0.052 0.000 0.856 71 R HN 0.318 nan 8.270 nan 0.000 0.437 72 T N -2.967 111.584 114.554 -0.004 0.000 3.111 72 T HA 0.149 4.499 4.350 -0.000 0.000 0.284 72 T C -0.211 174.504 174.700 0.026 0.000 0.983 72 T CA -0.470 61.639 62.100 0.016 0.000 0.900 72 T CB 0.605 69.490 68.868 0.029 0.000 1.132 72 T HN 0.016 nan 8.240 nan 0.000 0.531 73 E N 1.389 121.607 120.200 0.030 0.000 2.252 73 E HA -0.125 4.225 4.350 -0.000 0.000 0.218 73 E C -0.832 175.785 176.600 0.029 0.000 1.253 73 E CA 0.712 57.146 56.400 0.056 0.000 0.705 73 E CB -2.014 27.734 29.700 0.081 0.000 1.172 73 E HN 0.620 nan 8.360 nan 0.000 0.369 74 T N -0.066 114.492 114.554 0.007 0.000 2.771 74 T HA 0.386 4.736 4.350 -0.000 0.000 0.281 74 T C 0.531 175.200 174.700 -0.052 0.000 0.982 74 T CA -0.578 61.530 62.100 0.013 0.000 0.978 74 T CB 1.924 70.842 68.868 0.083 0.000 0.930 74 T HN -0.018 nan 8.240 nan 0.000 0.447 75 V N 3.345 123.232 119.914 -0.046 0.000 2.493 75 V HA 0.222 4.342 4.120 -0.000 0.000 0.292 75 V C 1.179 177.190 176.094 -0.139 0.000 1.016 75 V CA 0.396 62.643 62.300 -0.088 0.000 1.097 75 V CB 0.494 32.294 31.823 -0.039 0.000 0.947 75 V HN 1.150 nan 8.190 nan 0.000 0.479 76 A N 4.194 126.852 122.820 -0.271 0.000 2.140 76 A HA 0.785 5.105 4.320 -0.000 0.000 0.209 76 A C 0.853 178.300 177.584 -0.227 0.000 1.181 76 A CA 0.743 52.478 52.037 -0.502 0.000 0.824 76 A CB 0.298 18.747 19.000 -0.919 0.000 0.879 76 A HN 1.259 nan 8.150 nan 0.000 0.480 77 A N -2.037 120.693 122.820 -0.150 0.000 2.608 77 A HA 0.657 4.977 4.320 -0.000 0.000 0.292 77 A C -0.618 176.936 177.584 -0.050 0.000 1.066 77 A CA 0.246 52.231 52.037 -0.087 0.000 0.676 77 A CB 0.638 19.573 19.000 -0.107 0.000 1.277 77 A HN 0.475 nan 8.150 nan 0.000 0.413 78 T N -0.736 113.810 114.554 -0.013 0.000 2.894 78 T HA 0.809 5.159 4.350 -0.000 0.000 0.309 78 T C -0.328 174.392 174.700 0.032 0.000 1.208 78 T CA 0.336 62.448 62.100 0.019 0.000 1.016 78 T CB 1.721 70.621 68.868 0.054 0.000 1.192 78 T HN 2.297 nan 8.240 nan 0.000 0.491 79 G N 2.267 111.090 108.800 0.038 0.000 2.623 79 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 79 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 79 G C -2.015 172.895 174.900 0.017 0.000 1.437 79 G CA -0.568 44.554 45.100 0.037 0.000 0.798 79 G HN 0.748 nan 8.290 nan 0.000 0.488 80 N N -0.752 117.944 118.700 -0.006 0.000 2.284 80 N HA 0.661 5.401 4.740 -0.000 0.000 0.289 80 N C -1.663 173.807 175.510 -0.067 0.000 1.179 80 N CA -0.659 52.355 53.050 -0.061 0.000 0.774 80 N CB 2.386 40.812 38.487 -0.102 0.000 1.548 80 N HN 0.641 nan 8.380 nan 0.000 0.473 81 I N 2.621 123.135 120.570 -0.093 0.000 2.499 81 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 81 I C -1.083 174.950 176.117 -0.139 0.000 1.048 81 I CA -0.722 60.525 61.300 -0.089 0.000 1.062 81 I CB 1.093 39.049 38.000 -0.073 0.000 1.238 81 I HN 0.479 nan 8.210 nan 0.000 0.426 82 I N 7.878 128.351 120.570 -0.161 0.000 2.377 82 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 82 I C -0.507 175.523 176.117 -0.145 0.000 0.987 82 I CA -0.832 60.294 61.300 -0.290 0.000 1.185 82 I CB 1.662 39.421 38.000 -0.401 0.000 1.341 82 I HN 0.360 nan 8.210 nan 0.000 0.455 83 I N 5.796 126.246 120.570 -0.200 0.000 2.336 83 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 83 I C 0.075 176.135 176.117 -0.096 0.000 0.991 83 I CA -0.302 60.922 61.300 -0.126 0.000 1.227 83 I CB 1.235 39.106 38.000 -0.215 0.000 1.366 83 I HN 0.662 nan 8.210 nan 0.000 0.466 84 E N 5.888 126.095 120.200 0.011 0.000 2.171 84 E HA 0.410 4.760 4.350 -0.000 0.000 0.271 84 E C -0.794 175.848 176.600 0.070 0.000 0.916 84 E CA -0.933 55.495 56.400 0.046 0.000 0.774 84 E CB 1.900 31.695 29.700 0.159 0.000 1.128 84 E HN 0.419 nan 8.360 nan 0.000 0.403 85 R N 3.489 124.037 120.500 0.080 0.000 2.254 85 R HA 0.307 4.646 4.340 -0.000 0.000 0.318 85 R C -0.815 175.572 176.300 0.145 0.000 1.031 85 R CA -0.061 56.118 56.100 0.131 0.000 0.905 85 R CB 0.700 31.112 30.300 0.186 0.000 1.050 85 R HN 0.424 nan 8.270 nan 0.000 0.456 86 K N 3.585 124.088 120.400 0.171 0.000 2.303 86 K HA 0.421 4.740 4.320 -0.000 0.000 0.233 86 K C 0.591 177.278 176.600 0.145 0.000 1.046 86 K CA -0.900 55.483 56.287 0.161 0.000 0.895 86 K CB 1.359 33.985 32.500 0.210 0.000 1.220 86 K HN 0.429 nan 8.250 nan 0.000 0.470 87 I N 1.065 121.701 120.570 0.109 0.000 2.628 87 I HA 0.003 4.173 4.170 -0.000 0.000 0.255 87 I C 1.176 177.329 176.117 0.060 0.000 1.119 87 I CA 0.169 61.516 61.300 0.078 0.000 1.448 87 I CB 0.184 38.211 38.000 0.046 0.000 1.133 87 I HN 0.543 nan 8.210 nan 0.000 0.438 88 I N -0.528 120.076 120.570 0.057 0.000 3.045 88 I HA -0.081 4.089 4.170 -0.000 0.000 0.288 88 I C 0.324 176.434 176.117 -0.011 0.000 1.238 88 I CA 0.078 61.366 61.300 -0.019 0.000 1.396 88 I CB -0.014 37.980 38.000 -0.010 0.000 1.355 88 I HN 0.359 nan 8.210 nan 0.000 0.601 89 H N 1.659 120.624 119.070 -0.175 0.000 2.756 89 H HA -0.137 4.419 4.556 -0.000 0.000 0.315 89 H C -0.130 175.105 175.328 -0.156 0.000 1.210 89 H CA 0.911 56.787 56.048 -0.287 0.000 1.150 89 H CB -1.509 27.810 29.762 -0.738 0.000 1.463 89 H HN 0.892 nan 8.280 nan 0.000 0.427 90 E N -0.705 119.483 120.200 -0.021 0.000 2.230 90 E HA -0.197 4.153 4.350 -0.000 0.000 0.206 90 E C 0.487 177.124 176.600 0.061 0.000 1.309 90 E CA 0.747 57.157 56.400 0.016 0.000 0.697 90 E CB -1.359 28.346 29.700 0.009 0.000 1.146 90 E HN 0.621 nan 8.360 nan 0.000 0.363 91 L N -2.100 119.175 121.223 0.088 0.000 3.601 91 L HA -0.246 4.094 4.340 -0.000 0.000 0.469 91 L C 1.058 178.014 176.870 0.144 0.000 1.294 91 L CA 0.659 55.587 54.840 0.147 0.000 0.829 91 L CB -1.996 40.193 42.059 0.217 0.000 1.628 91 L HN 0.521 nan 8.230 nan 0.000 0.868 92 G N 0.413 109.302 108.800 0.149 0.000 2.606 92 G HA2 0.541 4.501 3.960 -0.000 0.000 0.252 92 G HA3 0.541 4.501 3.960 -0.000 0.000 0.252 92 G C -0.178 174.881 174.900 0.266 0.000 1.206 92 G CA -0.618 44.605 45.100 0.205 0.000 0.861 92 G HN 0.193 nan 8.290 nan 0.000 0.561 93 L N -0.131 121.257 121.223 0.275 0.000 2.307 93 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 93 L C -0.219 176.663 176.870 0.020 0.000 1.023 93 L CA -0.770 54.151 54.840 0.136 0.000 0.810 93 L CB 1.873 43.967 42.059 0.060 0.000 1.231 93 L HN 0.504 nan 8.230 nan 0.000 0.423 94 C N 2.684 121.940 119.300 -0.073 0.000 2.379 94 C HA 0.829 5.289 4.460 -0.000 0.000 0.323 94 C C 0.603 175.408 174.990 -0.309 0.000 1.262 94 C CA -0.420 58.399 59.018 -0.331 0.000 1.581 94 C CB 0.569 28.134 27.740 -0.290 0.000 2.221 94 C HN 0.911 nan 8.230 nan 0.000 0.497 95 G N 3.508 112.057 108.800 -0.418 0.000 2.367 95 G HA2 0.584 4.543 3.960 -0.000 0.000 0.314 95 G HA3 0.584 4.543 3.960 -0.000 0.000 0.314 95 G C -1.366 173.246 174.900 -0.479 0.000 1.130 95 G CA -0.135 44.769 45.100 -0.327 0.000 0.864 95 G HN 0.895 nan 8.290 nan 0.000 0.486 96 H N 1.107 120.083 119.070 -0.156 0.000 2.860 96 H HA 0.322 4.878 4.556 -0.000 0.000 0.312 96 H C 0.025 175.277 175.328 -0.126 0.000 0.995 96 H CA -0.513 55.456 56.048 -0.132 0.000 1.311 96 H CB 1.421 31.107 29.762 -0.126 0.000 1.478 96 H HN 0.319 nan 8.280 nan 0.000 0.508 97 I N 3.644 124.189 120.570 -0.042 0.000 2.441 97 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 97 I C -0.017 176.075 176.117 -0.042 0.000 1.049 97 I CA 0.118 61.385 61.300 -0.055 0.000 1.381 97 I CB 0.582 38.530 38.000 -0.086 0.000 1.409 97 I HN 0.539 nan 8.210 nan 0.000 0.523 98 E N 4.687 124.875 120.200 -0.019 0.000 2.408 98 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 98 E C -1.182 175.437 176.600 0.031 0.000 0.935 98 E CA -0.738 55.665 56.400 0.005 0.000 0.775 98 E CB 1.693 31.401 29.700 0.014 0.000 1.277 98 E HN 0.489 nan 8.360 nan 0.000 0.455 99 D N 1.080 121.510 120.400 0.050 0.000 2.737 99 D HA -0.148 4.492 4.640 -0.000 0.000 0.238 99 D C -0.369 175.970 176.300 0.065 0.000 1.157 99 D CA 0.729 54.770 54.000 0.069 0.000 0.694 99 D CB -0.889 39.971 40.800 0.100 0.000 1.021 99 D HN 0.243 nan 8.370 nan 0.000 0.420 100 I N 0.328 120.937 120.570 0.066 0.000 2.342 100 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 100 I C 0.865 176.998 176.117 0.028 0.000 1.010 100 I CA -0.681 60.658 61.300 0.066 0.000 1.308 100 I CB 0.930 39.013 38.000 0.138 0.000 1.400 100 I HN 0.222 nan 8.210 nan 0.000 0.488 101 A N 6.429 129.251 122.820 0.003 0.000 2.517 101 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 101 A C -1.326 176.234 177.584 -0.039 0.000 1.050 101 A CA -0.483 51.541 52.037 -0.022 0.000 0.694 101 A CB 1.597 20.599 19.000 0.003 0.000 1.277 101 A HN 0.321 nan 8.150 nan 0.000 0.400 102 V N 3.191 123.066 119.914 -0.064 0.000 2.448 102 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 102 V C 0.301 176.398 176.094 0.004 0.000 1.025 102 V CA -0.962 61.309 62.300 -0.049 0.000 0.859 102 V CB 1.738 33.504 31.823 -0.094 0.000 0.988 102 V HN 0.955 nan 8.190 nan 0.000 0.431 103 N N 2.498 121.242 118.700 0.074 0.000 2.353 103 N HA -0.021 4.719 4.740 -0.000 0.000 0.248 103 N C 1.183 176.752 175.510 0.098 0.000 1.240 103 N CA 0.132 53.254 53.050 0.121 0.000 0.862 103 N CB 0.799 39.447 38.487 0.269 0.000 1.086 103 N HN 0.720 nan 8.380 nan 0.000 0.453 104 S N 2.275 117.997 115.700 0.036 0.000 2.380 104 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 104 S C 1.697 176.285 174.600 -0.020 0.000 1.043 104 S CA 1.522 59.720 58.200 -0.003 0.000 1.038 104 S CB -0.164 63.026 63.200 -0.016 0.000 0.872 104 S HN 0.693 nan 8.310 nan 0.000 0.456 105 K N 0.072 120.442 120.400 -0.050 0.000 2.442 105 K HA -0.051 4.269 4.320 -0.000 0.000 0.198 105 K C 0.761 177.212 176.600 -0.248 0.000 1.042 105 K CA 1.206 57.388 56.287 -0.175 0.000 0.958 105 K CB -0.293 32.039 32.500 -0.280 0.000 0.766 105 K HN 0.405 nan 8.250 nan 0.000 0.474 106 Y N 1.677 121.975 120.300 -0.004 0.000 2.467 106 Y HA 0.230 4.780 4.550 -0.000 0.000 0.250 106 Y C 0.391 176.253 175.900 -0.063 0.000 1.155 106 Y CA -0.598 57.496 58.100 -0.010 0.000 1.249 106 Y CB 0.450 38.914 38.460 0.007 0.000 1.146 106 Y HN 0.044 nan 8.280 nan 0.000 0.524 107 Q N -0.154 119.673 119.800 0.045 0.000 2.417 107 Q HA 0.322 4.662 4.340 -0.000 0.000 0.241 107 Q C 1.140 177.117 176.000 -0.038 0.000 1.008 107 Q CA 0.761 56.546 55.803 -0.031 0.000 0.901 107 Q CB 0.530 29.228 28.738 -0.066 0.000 1.259 107 Q HN 0.559 nan 8.270 nan 0.000 0.489 108 G N 1.179 109.941 108.800 -0.063 0.000 2.198 108 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 108 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 108 G C 0.239 175.126 174.900 -0.023 0.000 1.025 108 G CA 0.554 45.629 45.100 -0.042 0.000 0.769 108 G HN 0.673 nan 8.290 nan 0.000 0.507 109 Q N -1.329 118.453 119.800 -0.029 0.000 2.149 109 Q HA 0.444 4.784 4.340 -0.000 0.000 0.221 109 Q C 1.743 177.710 176.000 -0.054 0.000 0.807 109 Q CA 0.357 56.143 55.803 -0.028 0.000 1.000 109 Q CB 1.119 29.846 28.738 -0.019 0.000 1.157 109 Q HN 1.412 nan 8.270 nan 0.000 0.487 110 G N 0.825 109.600 108.800 -0.041 0.000 2.175 110 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 110 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 110 G C 0.736 175.600 174.900 -0.061 0.000 0.982 110 G CA 0.242 45.325 45.100 -0.029 0.000 0.641 110 G HN 0.324 nan 8.290 nan 0.000 0.527 111 L N 0.588 121.735 121.223 -0.127 0.000 2.109 111 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 111 L C 3.062 179.892 176.870 -0.067 0.000 1.086 111 L CA 1.555 56.291 54.840 -0.174 0.000 0.760 111 L CB -0.750 41.137 42.059 -0.288 0.000 0.910 111 L HN 0.323 nan 8.230 nan 0.000 0.437 112 G N 0.313 109.098 108.800 -0.025 0.000 2.421 112 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 112 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 112 G C 1.683 176.762 174.900 0.297 0.000 1.171 112 G CA 0.883 46.031 45.100 0.080 0.000 0.775 112 G HN 0.282 nan 8.290 nan 0.000 0.543 113 K N -0.033 120.537 120.400 0.283 0.000 2.057 113 K HA 0.067 4.387 4.320 -0.000 0.000 0.207 113 K C 2.526 179.160 176.600 0.056 0.000 1.049 113 K CA 0.744 57.102 56.287 0.117 0.000 0.931 113 K CB -0.264 32.272 32.500 0.060 0.000 0.714 113 K HN 0.336 nan 8.250 nan 0.000 0.440 114 L N 0.856 122.097 121.223 0.030 0.000 2.046 114 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 114 L C 2.491 179.370 176.870 0.015 0.000 1.077 114 L CA 0.667 55.511 54.840 0.005 0.000 0.747 114 L CB -0.512 41.527 42.059 -0.033 0.000 0.896 114 L HN 0.275 nan 8.230 nan 0.000 0.432 115 L N -0.185 121.050 121.223 0.021 0.000 2.017 115 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 115 L C 2.408 179.310 176.870 0.053 0.000 1.073 115 L CA 1.822 56.677 54.840 0.026 0.000 0.745 115 L CB -0.468 41.606 42.059 0.025 0.000 0.894 115 L HN 0.061 nan 8.230 nan 0.000 0.432 116 I N 0.060 120.686 120.570 0.093 0.000 2.163 116 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 116 I C 2.217 178.391 176.117 0.096 0.000 1.085 116 I CA 1.358 62.724 61.300 0.111 0.000 1.347 116 I CB -1.576 36.497 38.000 0.121 0.000 1.044 116 I HN 0.328 nan 8.210 nan 0.000 0.408 117 D N 0.520 120.962 120.400 0.070 0.000 2.123 117 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 117 D C 2.275 178.593 176.300 0.030 0.000 0.992 117 D CA 1.011 55.043 54.000 0.054 0.000 0.833 117 D CB -0.176 40.644 40.800 0.034 0.000 0.954 117 D HN 0.379 nan 8.370 nan 0.000 0.455 118 Q N -0.039 119.772 119.800 0.019 0.000 2.079 118 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 118 Q C 2.646 178.632 176.000 -0.023 0.000 0.974 118 Q CA 0.492 56.293 55.803 -0.002 0.000 0.840 118 Q CB -0.226 28.512 28.738 -0.000 0.000 0.898 118 Q HN 0.392 nan 8.270 nan 0.000 0.430 119 L N -0.151 121.065 121.223 -0.012 0.000 2.093 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 119 L C 2.464 179.283 176.870 -0.085 0.000 1.085 119 L CA 0.650 55.467 54.840 -0.039 0.000 0.755 119 L CB -0.553 41.499 42.059 -0.012 0.000 0.904 119 L HN 0.006 nan 8.230 nan 0.000 0.435 120 V N -0.469 119.413 119.914 -0.054 0.000 2.343 120 V HA -0.289 3.830 4.120 -0.000 0.000 0.247 120 V C 2.568 178.577 176.094 -0.142 0.000 1.051 120 V CA 2.369 64.580 62.300 -0.148 0.000 1.036 120 V CB -0.681 31.131 31.823 -0.018 0.000 0.654 120 V HN 0.479 nan 8.190 nan 0.000 0.451 121 T N 0.152 114.681 114.554 -0.041 0.000 2.746 121 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 121 T C 1.811 176.448 174.700 -0.106 0.000 1.039 121 T CA 1.700 63.788 62.100 -0.019 0.000 1.142 121 T CB -0.271 68.587 68.868 -0.017 0.000 0.866 121 T HN 0.344 nan 8.240 nan 0.000 0.444 122 I N 1.060 121.528 120.570 -0.169 0.000 2.226 122 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 122 I C 2.847 178.745 176.117 -0.365 0.000 1.100 122 I CA 1.335 62.444 61.300 -0.319 0.000 1.374 122 I CB -0.664 37.182 38.000 -0.258 0.000 1.057 122 I HN 0.313 nan 8.210 nan 0.000 0.413 123 G N 0.547 109.207 108.800 -0.233 0.000 2.404 123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 123 G C 1.424 176.244 174.900 -0.133 0.000 1.174 123 G CA 0.467 45.454 45.100 -0.188 0.000 0.780 123 G HN 0.192 nan 8.290 nan 0.000 0.537 124 F N 1.569 121.479 119.950 -0.066 0.000 2.234 124 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 124 F C 2.260 178.029 175.800 -0.052 0.000 1.087 124 F CA 0.524 58.489 58.000 -0.058 0.000 1.340 124 F CB -0.323 38.632 39.000 -0.075 0.000 1.031 124 F HN 0.082 nan 8.300 nan 0.000 0.500 125 D N -1.266 119.169 120.400 0.058 0.000 2.218 125 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 125 D C 1.866 178.181 176.300 0.025 0.000 0.976 125 D CA 1.148 55.137 54.000 -0.018 0.000 0.853 125 D CB -0.361 40.358 40.800 -0.136 0.000 0.939 125 D HN 0.249 nan 8.370 nan 0.000 0.481 126 Y N -0.247 120.059 120.300 0.010 0.000 2.544 126 Y HA 0.232 4.782 4.550 -0.000 0.000 0.286 126 Y C 1.965 177.866 175.900 0.002 0.000 1.141 126 Y CA 0.570 58.662 58.100 -0.013 0.000 1.299 126 Y CB 0.130 38.565 38.460 -0.042 0.000 1.030 126 Y HN 0.048 nan 8.280 nan 0.000 0.543 127 G N -1.409 107.508 108.800 0.196 0.000 2.148 127 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.203 127 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.203 127 G C 0.052 175.055 174.900 0.170 0.000 0.993 127 G CA -0.342 44.848 45.100 0.150 0.000 0.661 127 G HN 0.218 nan 8.290 nan 0.000 0.518 128 C N 0.881 120.289 119.300 0.180 0.000 2.657 128 C HA 0.362 4.822 4.460 -0.000 0.000 0.420 128 C C 1.982 177.104 174.990 0.220 0.000 1.323 128 C CA 0.750 59.830 59.018 0.103 0.000 1.894 128 C CB -0.846 26.840 27.740 -0.090 0.000 2.681 128 C HN 0.627 nan 8.230 nan 0.000 0.613 129 Y N 1.439 121.774 120.300 0.059 0.000 2.490 129 Y HA 0.214 4.764 4.550 -0.000 0.000 0.285 129 Y C 0.684 176.626 175.900 0.070 0.000 1.117 129 Y CA 0.301 58.409 58.100 0.014 0.000 1.262 129 Y CB -0.327 38.047 38.460 -0.144 0.000 1.043 129 Y HN 0.700 nan 8.280 nan 0.000 0.553 130 K N 0.102 120.228 120.400 -0.457 0.000 2.579 130 K HA 0.633 4.953 4.320 -0.000 0.000 0.284 130 K C -1.832 174.528 176.600 -0.400 0.000 0.990 130 K CA -0.851 55.267 56.287 -0.282 0.000 0.880 130 K CB 1.739 33.995 32.500 -0.407 0.000 1.488 130 K HN 0.117 nan 8.250 nan 0.000 0.425 131 I N 2.551 122.921 120.570 -0.333 0.000 2.533 131 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 131 I C -0.484 175.531 176.117 -0.170 0.000 1.056 131 I CA -1.060 60.021 61.300 -0.364 0.000 1.057 131 I CB 1.909 39.623 38.000 -0.475 0.000 1.240 131 I HN 0.680 nan 8.210 nan 0.000 0.423 132 I N 4.636 125.087 120.570 -0.198 0.000 3.002 132 I HA 0.855 5.025 4.170 -0.000 0.000 0.310 132 I C -1.491 174.572 176.117 -0.090 0.000 1.087 132 I CA -1.000 60.247 61.300 -0.089 0.000 1.017 132 I CB 2.297 40.212 38.000 -0.143 0.000 1.226 132 I HN 0.492 nan 8.210 nan 0.000 0.443 133 L N 0.094 121.249 121.223 -0.113 0.000 2.671 133 L HA 0.726 5.066 4.340 -0.000 0.000 0.259 133 L C -1.759 175.004 176.870 -0.178 0.000 1.021 133 L CA -0.527 54.199 54.840 -0.191 0.000 0.871 133 L CB 1.845 43.657 42.059 -0.411 0.000 1.472 133 L HN 0.487 nan 8.230 nan 0.000 0.410 134 D N 0.648 120.967 120.400 -0.135 0.000 2.252 134 D HA 0.746 5.386 4.640 -0.000 0.000 0.245 134 D C -0.877 175.365 176.300 -0.098 0.000 1.009 134 D CA 0.050 53.996 54.000 -0.090 0.000 0.870 134 D CB 2.243 43.025 40.800 -0.030 0.000 1.251 134 D HN 1.038 nan 8.370 nan 0.000 0.460 135 C N -0.332 118.936 119.300 -0.053 0.000 3.239 135 C HA 0.522 4.982 4.460 -0.000 0.000 0.317 135 C C -0.595 174.424 174.990 0.049 0.000 1.310 135 C CA -0.970 58.061 59.018 0.022 0.000 1.371 135 C CB 1.536 29.334 27.740 0.096 0.000 1.714 135 C HN 0.395 nan 8.230 nan 0.000 0.473 136 D N 0.979 121.419 120.400 0.067 0.000 2.357 136 D HA 0.223 4.863 4.640 -0.000 0.000 0.242 136 D C 1.053 177.394 176.300 0.068 0.000 1.153 136 D CA 0.118 54.150 54.000 0.054 0.000 0.918 136 D CB 0.839 41.666 40.800 0.043 0.000 1.181 136 D HN 0.869 nan 8.370 nan 0.000 0.435 137 E N 1.573 121.804 120.200 0.052 0.000 2.171 137 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 137 E C 1.593 178.230 176.600 0.062 0.000 0.997 137 E CA 1.838 58.270 56.400 0.055 0.000 0.810 137 E CB -0.071 29.653 29.700 0.039 0.000 0.738 137 E HN 0.549 nan 8.360 nan 0.000 0.467 138 K N -0.494 119.936 120.400 0.050 0.000 2.211 138 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 138 K C 1.145 177.779 176.600 0.056 0.000 1.047 138 K CA 1.546 57.858 56.287 0.041 0.000 0.935 138 K CB -0.152 32.361 32.500 0.020 0.000 0.728 138 K HN 0.030 nan 8.250 nan 0.000 0.452 139 N N 0.833 119.592 118.700 0.099 0.000 2.353 139 N HA 0.008 4.747 4.740 -0.000 0.000 0.185 139 N C 1.562 177.210 175.510 0.231 0.000 1.098 139 N CA 0.297 53.437 53.050 0.151 0.000 0.872 139 N CB 0.345 38.996 38.487 0.274 0.000 0.970 139 N HN 0.012 nan 8.380 nan 0.000 0.467 140 V N 1.664 121.689 119.914 0.184 0.000 2.287 140 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 140 V C 2.149 178.331 176.094 0.147 0.000 1.053 140 V CA 1.675 64.085 62.300 0.182 0.000 1.027 140 V CB -0.310 31.582 31.823 0.115 0.000 0.646 140 V HN 0.292 nan 8.190 nan 0.000 0.447 141 K N -0.821 119.643 120.400 0.107 0.000 2.148 141 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 141 K C 2.065 178.705 176.600 0.066 0.000 1.050 141 K CA 1.633 57.966 56.287 0.077 0.000 0.942 141 K CB -0.341 32.196 32.500 0.062 0.000 0.724 141 K HN 0.484 nan 8.250 nan 0.000 0.446 142 F N 0.809 120.703 119.950 -0.093 0.000 2.102 142 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 142 F C 1.740 177.405 175.800 -0.224 0.000 1.105 142 F CA 1.459 59.336 58.000 -0.205 0.000 1.239 142 F CB -0.430 38.357 39.000 -0.355 0.000 0.991 142 F HN -0.044 nan 8.300 nan 0.000 0.474 143 Y N 1.027 121.180 120.300 -0.245 0.000 2.293 143 Y HA -0.119 4.430 4.550 -0.000 0.000 0.291 143 Y C 2.443 178.269 175.900 -0.123 0.000 1.137 143 Y CA 1.654 59.533 58.100 -0.367 0.000 1.202 143 Y CB -0.888 37.411 38.460 -0.268 0.000 0.990 143 Y HN 0.233 nan 8.280 nan 0.000 0.537 144 E N -0.158 120.085 120.200 0.072 0.000 2.106 144 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 144 E C 1.981 178.587 176.600 0.010 0.000 0.984 144 E CA 0.827 57.272 56.400 0.075 0.000 0.806 144 E CB -0.015 29.723 29.700 0.063 0.000 0.750 144 E HN 0.220 nan 8.360 nan 0.000 0.458 145 K N 0.106 120.467 120.400 -0.066 0.000 2.280 145 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 145 K C 1.635 178.170 176.600 -0.109 0.000 1.047 145 K CA 0.592 56.831 56.287 -0.081 0.000 0.942 145 K CB -0.155 32.297 32.500 -0.080 0.000 0.739 145 K HN 0.226 nan 8.250 nan 0.000 0.457 146 C N 0.200 119.407 119.300 -0.156 0.000 2.673 146 C HA 0.232 4.692 4.460 -0.000 0.000 0.274 146 C C 1.460 176.529 174.990 0.133 0.000 1.276 146 C CA 0.236 59.226 59.018 -0.048 0.000 1.701 146 C CB -0.896 26.773 27.740 -0.118 0.000 1.836 146 C HN 0.692 nan 8.230 nan 0.000 0.596 147 G N 0.034 108.890 108.800 0.093 0.000 2.175 147 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 147 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 147 G C -0.088 174.799 174.900 -0.021 0.000 0.982 147 G CA -0.362 44.751 45.100 0.022 0.000 0.641 147 G HN 0.387 nan 8.290 nan 0.000 0.527 148 F N 1.935 121.879 119.950 -0.010 0.000 2.370 148 F HA 0.676 5.203 4.527 -0.000 0.000 0.324 148 F C 1.084 176.885 175.800 0.002 0.000 1.116 148 F CA 0.032 58.030 58.000 -0.003 0.000 1.123 148 F CB 1.748 40.745 39.000 -0.004 0.000 1.238 148 F HN 0.308 nan 8.300 nan 0.000 0.536 149 S N 0.137 115.925 115.700 0.147 0.000 2.599 149 S HA 0.428 4.898 4.470 -0.000 0.000 0.287 149 S C -1.005 173.650 174.600 0.092 0.000 1.105 149 S CA -1.255 57.001 58.200 0.094 0.000 0.899 149 S CB 1.333 64.556 63.200 0.038 0.000 1.100 149 S HN 0.569 nan 8.310 nan 0.000 0.482 150 N N 0.005 118.746 118.700 0.069 0.000 2.412 150 N HA 0.406 5.146 4.740 -0.000 0.000 0.258 150 N C 0.639 176.175 175.510 0.043 0.000 1.236 150 N CA 0.534 53.617 53.050 0.055 0.000 0.882 150 N CB 0.618 39.133 38.487 0.046 0.000 1.066 150 N HN 0.801 nan 8.380 nan 0.000 0.465 151 A N 1.923 124.766 122.820 0.038 0.000 2.340 151 A HA 0.548 4.868 4.320 -0.000 0.000 0.213 151 A C 0.714 178.315 177.584 0.030 0.000 1.299 151 A CA 0.632 52.688 52.037 0.033 0.000 0.994 151 A CB 0.121 19.139 19.000 0.030 0.000 1.132 151 A HN 0.800 nan 8.150 nan 0.000 0.519 152 G N -1.600 107.216 108.800 0.027 0.000 2.344 152 G HA2 0.429 4.389 3.960 -0.000 0.000 0.282 152 G HA3 0.429 4.389 3.960 -0.000 0.000 0.282 152 G C -1.782 173.131 174.900 0.023 0.000 1.281 152 G CA 0.131 45.246 45.100 0.026 0.000 0.877 152 G HN 0.598 nan 8.290 nan 0.000 0.494 153 V N 0.813 120.740 119.914 0.022 0.000 2.495 153 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 153 V C 0.088 176.194 176.094 0.019 0.000 1.031 153 V CA -0.658 61.654 62.300 0.020 0.000 0.871 153 V CB 1.614 33.449 31.823 0.020 0.000 0.988 153 V HN 0.803 nan 8.190 nan 0.000 0.432 154 E N 4.915 125.125 120.200 0.016 0.000 2.259 154 E HA 0.413 4.762 4.350 -0.000 0.000 0.281 154 E C -1.102 175.508 176.600 0.017 0.000 1.027 154 E CA -0.564 55.845 56.400 0.016 0.000 0.838 154 E CB 0.808 30.515 29.700 0.011 0.000 1.066 154 E HN 0.463 nan 8.360 nan 0.000 0.401 155 M N 3.219 122.829 119.600 0.017 0.000 2.602 155 M HA 0.286 4.766 4.480 -0.000 0.000 0.312 155 M C -0.499 175.810 176.300 0.016 0.000 1.181 155 M CA -0.684 54.626 55.300 0.016 0.000 0.910 155 M CB 1.632 34.242 32.600 0.017 0.000 1.723 155 M HN 0.617 nan 8.290 nan 0.000 0.459 156 Q N 1.461 121.270 119.800 0.015 0.000 2.456 156 Q HA 0.879 5.219 4.340 -0.000 0.000 0.284 156 Q C -1.900 174.108 176.000 0.014 0.000 1.061 156 Q CA -0.902 54.910 55.803 0.015 0.000 0.799 156 Q CB 3.346 32.093 28.738 0.015 0.000 1.445 156 Q HN 0.801 nan 8.270 nan 0.000 0.411 157 I N 0.883 121.461 120.570 0.013 0.000 2.619 157 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 157 I C -1.320 174.805 176.117 0.013 0.000 1.100 157 I CA -0.908 60.399 61.300 0.012 0.000 1.043 157 I CB 1.898 39.904 38.000 0.012 0.000 1.239 157 I HN 0.678 nan 8.210 nan 0.000 0.420 158 R N 5.786 126.293 120.500 0.012 0.000 2.604 158 R HA 0.431 4.771 4.340 -0.000 0.000 0.287 158 R C -0.490 175.817 176.300 0.011 0.000 0.970 158 R CA -0.867 55.240 56.100 0.012 0.000 0.946 158 R CB 2.154 32.462 30.300 0.012 0.000 1.127 158 R HN 0.600 nan 8.270 nan 0.000 0.473 159 K N 0.000 120.407 120.400 0.011 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 56.293 56.287 0.010 0.000 0.838 159 K CB 0.000 32.506 32.500 0.010 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543