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 1lhk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA PAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 1 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 2 V N 4.337 124.217 119.914 -0.056 0.000 2.311 2 V HA 0.414 4.536 4.120 0.004 0.000 0.275 2 V C -0.430 175.673 176.094 0.016 0.000 1.022 2 V CA -0.545 61.780 62.300 0.041 0.000 0.830 2 V CB 0.205 32.052 31.823 0.040 0.000 1.012 2 V HN 0.587 nan 8.190 nan 0.000 0.452 3 F N 2.817 122.774 119.950 0.012 0.000 2.450 3 F HA 0.292 4.821 4.527 0.003 0.000 0.339 3 F C 1.268 177.036 175.800 -0.052 0.000 1.146 3 F CA -0.036 57.934 58.000 -0.050 0.000 1.267 3 F CB 0.717 39.639 39.000 -0.130 0.000 1.178 3 F HN 0.444 nan 8.300 nan 0.000 0.585 4 E N 1.782 122.041 120.200 0.099 0.000 2.319 4 E HA 0.161 4.514 4.350 0.004 0.000 0.268 4 E C 0.908 177.454 176.600 -0.090 0.000 1.050 4 E CA -0.562 55.857 56.400 0.031 0.000 0.878 4 E CB 1.066 30.773 29.700 0.013 0.000 1.066 4 E HN 0.607 nan 8.360 nan 0.000 0.406 5 R N 1.270 121.683 120.500 -0.144 0.000 2.115 5 R HA -0.202 4.140 4.340 0.004 0.000 0.239 5 R C 1.911 178.103 176.300 -0.180 0.000 1.133 5 R CA 2.469 58.399 56.100 -0.284 0.000 0.935 5 R CB -0.441 29.828 30.300 -0.051 0.000 0.853 5 R HN 0.623 nan 8.270 nan 0.000 0.433 6 c N 0.528 119.088 118.600 -0.068 0.000 2.435 6 c HA -0.034 4.539 4.570 0.004 0.000 0.279 6 c C 2.547 176.621 174.090 -0.027 0.000 1.321 6 c CA 0.708 57.014 56.329 -0.037 0.000 1.752 6 c CB -0.883 41.620 42.510 -0.011 0.000 1.959 6 c HN 0.659 nan 8.230 nan 0.000 0.500 7 E N 0.776 120.977 120.200 0.001 0.000 2.085 7 E HA -0.254 4.099 4.350 0.004 0.000 0.194 7 E C 2.047 178.694 176.600 0.078 0.000 0.994 7 E CA 1.227 57.670 56.400 0.071 0.000 0.801 7 E CB -0.190 29.586 29.700 0.127 0.000 0.743 7 E HN 0.546 nan 8.360 nan 0.000 0.453 8 L N 0.755 121.956 121.223 -0.037 0.000 2.093 8 L HA -0.028 4.314 4.340 0.004 0.000 0.208 8 L C 2.280 179.009 176.870 -0.235 0.000 1.085 8 L CA 2.031 56.671 54.840 -0.334 0.000 0.755 8 L CB -0.613 41.071 42.059 -0.625 0.000 0.904 8 L HN 0.164 nan 8.230 nan 0.000 0.435 9 A N -0.274 122.454 122.820 -0.153 0.000 1.908 9 A HA -0.222 4.101 4.320 0.004 0.000 0.218 9 A C 2.430 179.984 177.584 -0.050 0.000 1.181 9 A CA 1.852 53.843 52.037 -0.076 0.000 0.627 9 A CB -0.543 18.438 19.000 -0.032 0.000 0.818 9 A HN 0.509 nan 8.150 nan 0.000 0.445 10 R N -1.047 119.430 120.500 -0.038 0.000 2.092 10 R HA -0.068 4.274 4.340 0.004 0.000 0.231 10 R C 2.265 178.548 176.300 -0.028 0.000 1.119 10 R CA 1.705 57.795 56.100 -0.018 0.000 0.970 10 R CB -0.675 29.625 30.300 -0.001 0.000 0.864 10 R HN 0.548 nan 8.270 nan 0.000 0.440 11 T N 1.779 116.308 114.554 -0.042 0.000 2.708 11 T HA -0.091 4.262 4.350 0.004 0.000 0.266 11 T C 1.914 176.556 174.700 -0.097 0.000 1.037 11 T CA 1.026 63.095 62.100 -0.052 0.000 1.146 11 T CB -0.159 68.685 68.868 -0.040 0.000 0.865 11 T HN 0.124 nan 8.240 nan 0.000 0.435 12 L N 0.591 121.731 121.223 -0.138 0.000 2.046 12 L HA -0.103 4.239 4.340 0.004 0.000 0.208 12 L C 2.723 179.527 176.870 -0.110 0.000 1.077 12 L CA 1.375 56.125 54.840 -0.151 0.000 0.747 12 L CB -0.495 41.476 42.059 -0.146 0.000 0.896 12 L HN 0.244 nan 8.230 nan 0.000 0.432 13 K N 0.454 120.818 120.400 -0.060 0.000 2.032 13 K HA -0.219 4.103 4.320 0.004 0.000 0.209 13 K C 2.268 178.848 176.600 -0.033 0.000 1.048 13 K CA 1.463 57.733 56.287 -0.028 0.000 0.927 13 K CB 0.025 32.523 32.500 -0.004 0.000 0.712 13 K HN 0.037 nan 8.250 nan 0.000 0.441 14 R N 0.311 120.790 120.500 -0.035 0.000 2.127 14 R HA -0.043 4.300 4.340 0.004 0.000 0.238 14 R C 1.851 178.124 176.300 -0.044 0.000 1.134 14 R CA 1.182 57.264 56.100 -0.029 0.000 0.975 14 R CB -0.120 30.167 30.300 -0.022 0.000 0.865 14 R HN 0.228 nan 8.270 nan 0.000 0.447 15 L N -0.587 120.591 121.223 -0.075 0.000 2.627 15 L HA 0.199 4.542 4.340 0.004 0.000 0.233 15 L C 0.803 177.596 176.870 -0.128 0.000 1.144 15 L CA 0.320 55.097 54.840 -0.105 0.000 0.892 15 L CB 0.077 42.056 42.059 -0.133 0.000 1.039 15 L HN 0.452 nan 8.230 nan 0.000 0.442 16 G N -0.205 108.542 108.800 -0.088 0.000 2.212 16 G HA2 -0.273 3.689 3.960 0.004 0.000 0.255 16 G HA3 -0.273 3.689 3.960 0.004 0.000 0.255 16 G C 0.724 175.585 174.900 -0.066 0.000 1.062 16 G CA 0.168 45.238 45.100 -0.049 0.000 0.815 16 G HN 0.154 nan 8.290 nan 0.000 0.497 17 M N -0.122 119.396 119.600 -0.138 0.000 2.514 17 M HA 0.129 4.612 4.480 0.004 0.000 0.258 17 M C 0.922 177.290 176.300 0.114 0.000 1.119 17 M CA 0.235 55.405 55.300 -0.218 0.000 1.111 17 M CB -0.403 31.835 32.600 -0.603 0.000 1.390 17 M HN 0.307 nan 8.290 nan 0.000 0.475 18 D N 1.148 121.616 120.400 0.113 0.000 2.363 18 D HA 0.299 4.941 4.640 0.004 0.000 0.263 18 D C 1.191 177.602 176.300 0.186 0.000 1.258 18 D CA 1.427 55.532 54.000 0.175 0.000 0.907 18 D CB 0.151 41.016 40.800 0.109 0.000 1.107 18 D HN 0.557 nan 8.370 nan 0.000 0.495 19 G N 3.495 112.428 108.800 0.223 0.000 2.159 19 G HA2 -0.335 3.628 3.960 0.004 0.000 0.256 19 G HA3 -0.335 3.628 3.960 0.004 0.000 0.256 19 G C 0.248 175.247 174.900 0.166 0.000 0.977 19 G CA 0.131 45.321 45.100 0.149 0.000 0.652 19 G HN 0.603 nan 8.290 nan 0.000 0.531 20 Y N 2.417 122.825 120.300 0.180 0.000 2.729 20 Y HA 0.337 4.889 4.550 0.004 0.000 0.331 20 Y C 1.545 177.526 175.900 0.134 0.000 1.208 20 Y CA 0.477 58.669 58.100 0.154 0.000 1.521 20 Y CB 0.338 38.896 38.460 0.163 0.000 1.233 20 Y HN 0.335 nan 8.280 nan 0.000 0.539 21 R N 4.211 124.438 120.500 -0.454 0.000 3.502 21 R HA -0.221 4.121 4.340 0.004 0.000 0.266 21 R C 0.997 177.221 176.300 -0.126 0.000 1.077 21 R CA 1.018 56.933 56.100 -0.308 0.000 0.718 21 R CB -2.089 28.040 30.300 -0.285 0.000 1.120 21 R HN 1.397 nan 8.270 nan 0.000 0.457 22 G N -0.630 108.123 108.800 -0.078 0.000 2.148 22 G HA2 -0.322 3.641 3.960 0.004 0.000 0.254 22 G HA3 -0.322 3.641 3.960 0.004 0.000 0.254 22 G C 0.230 175.101 174.900 -0.048 0.000 0.981 22 G CA 0.332 45.402 45.100 -0.050 0.000 0.670 22 G HN 0.420 nan 8.290 nan 0.000 0.528 23 I N 2.336 122.889 120.570 -0.028 0.000 2.312 23 I HA 0.425 4.597 4.170 0.004 0.000 0.290 23 I C 1.112 177.235 176.117 0.009 0.000 1.008 23 I CA -0.319 60.893 61.300 -0.147 0.000 1.226 23 I CB 1.595 39.289 38.000 -0.510 0.000 1.371 23 I HN 0.304 nan 8.210 nan 0.000 0.468 24 S N 5.578 121.276 115.700 -0.003 0.000 2.579 24 S HA 0.102 4.574 4.470 0.004 0.000 0.275 24 S C 1.019 175.727 174.600 0.180 0.000 1.345 24 S CA -0.649 57.610 58.200 0.099 0.000 1.031 24 S CB 1.151 64.401 63.200 0.084 0.000 0.892 24 S HN 0.631 nan 8.310 nan 0.000 0.529 25 L N 2.624 123.992 121.223 0.242 0.000 2.043 25 L HA -0.035 4.308 4.340 0.004 0.000 0.212 25 L C 2.635 179.656 176.870 0.251 0.000 1.075 25 L CA 2.498 57.518 54.840 0.300 0.000 0.752 25 L CB -1.566 40.600 42.059 0.179 0.000 0.891 25 L HN 0.967 nan 8.230 nan 0.000 0.432 26 A N -0.747 122.187 122.820 0.188 0.000 1.978 26 A HA -0.232 4.090 4.320 0.004 0.000 0.220 26 A C 2.142 179.822 177.584 0.160 0.000 1.170 26 A CA 1.898 54.054 52.037 0.199 0.000 0.636 26 A CB -0.749 18.375 19.000 0.206 0.000 0.810 26 A HN 0.651 nan 8.150 nan 0.000 0.448 27 N N -1.048 117.723 118.700 0.118 0.000 2.106 27 N HA -0.167 4.575 4.740 0.004 0.000 0.188 27 N C 1.651 177.171 175.510 0.017 0.000 1.029 27 N CA 1.479 54.584 53.050 0.092 0.000 0.848 27 N CB -0.399 38.081 38.487 -0.010 0.000 1.007 27 N HN 0.772 nan 8.380 nan 0.000 0.423 28 W N 1.415 122.729 121.300 0.023 0.000 2.358 28 W HA -0.024 4.637 4.660 0.003 0.000 0.303 28 W C 2.476 179.025 176.519 0.049 0.000 1.208 28 W CA 0.279 57.613 57.345 -0.018 0.000 1.274 28 W CB -0.181 29.259 29.460 -0.033 0.000 1.138 28 W HN 0.019 nan 8.180 nan 0.000 0.515 29 M N -0.776 118.976 119.600 0.254 0.000 2.067 29 M HA -0.214 4.268 4.480 0.004 0.000 0.260 29 M C 2.255 178.511 176.300 -0.073 0.000 1.069 29 M CA 1.370 56.757 55.300 0.144 0.000 1.117 29 M CB -1.983 30.714 32.600 0.162 0.000 1.334 29 M HN 0.202 nan 8.290 nan 0.000 0.407 30 c N 0.793 119.180 118.600 -0.354 0.000 2.398 30 c HA -0.195 4.378 4.570 0.004 0.000 0.276 30 c C 2.858 176.895 174.090 -0.087 0.000 1.222 30 c CA 1.135 57.074 56.329 -0.650 0.000 1.746 30 c CB -1.301 40.964 42.510 -0.407 0.000 2.039 30 c HN 0.536 nan 8.230 nan 0.000 0.470 31 L N 1.977 123.241 121.223 0.068 0.000 1.989 31 L HA 0.000 4.343 4.340 0.004 0.000 0.211 31 L C 2.677 179.589 176.870 0.071 0.000 1.071 31 L CA 2.778 57.673 54.840 0.091 0.000 0.749 31 L CB -1.031 40.998 42.059 -0.050 0.000 0.890 31 L HN 0.363 nan 8.230 nan 0.000 0.431 32 A N -0.769 122.127 122.820 0.125 0.000 1.933 32 A HA -0.229 4.094 4.320 0.004 0.000 0.218 32 A C 2.417 179.917 177.584 -0.140 0.000 1.175 32 A CA 1.834 53.883 52.037 0.020 0.000 0.628 32 A CB -0.671 18.349 19.000 0.033 0.000 0.814 32 A HN 0.458 nan 8.150 nan 0.000 0.444 33 K N -0.778 119.475 120.400 -0.245 0.000 2.009 33 K HA -0.198 4.124 4.320 0.004 0.000 0.210 33 K C 1.799 178.022 176.600 -0.629 0.000 1.049 33 K CA 1.896 57.725 56.287 -0.763 0.000 0.929 33 K CB -0.404 31.677 32.500 -0.698 0.000 0.714 33 K HN 0.700 nan 8.250 nan 0.000 0.440 34 W N 1.441 122.640 121.300 -0.170 0.000 2.518 34 W HA -0.015 4.646 4.660 0.002 0.000 0.273 34 W C 2.288 178.772 176.519 -0.059 0.000 1.247 34 W CA -0.008 57.281 57.345 -0.094 0.000 1.288 34 W CB 0.187 29.609 29.460 -0.064 0.000 1.107 34 W HN 0.148 nan 8.180 nan 0.000 0.586 35 E N -0.271 119.999 120.200 0.118 0.000 2.051 35 E HA -0.110 4.242 4.350 0.004 0.000 0.189 35 E C 1.963 178.587 176.600 0.040 0.000 0.979 35 E CA 1.833 58.295 56.400 0.103 0.000 0.803 35 E CB -0.516 29.241 29.700 0.095 0.000 0.761 35 E HN 0.301 nan 8.360 nan 0.000 0.451 36 S N -2.049 113.623 115.700 -0.046 0.000 2.787 36 S HA 0.331 4.803 4.470 0.004 0.000 0.255 36 S C 1.276 175.798 174.600 -0.129 0.000 1.051 36 S CA 0.431 58.596 58.200 -0.058 0.000 1.124 36 S CB 1.052 64.229 63.200 -0.039 0.000 1.104 36 S HN 0.259 nan 8.310 nan 0.000 0.623 37 G N 1.489 110.118 108.800 -0.285 0.000 2.221 37 G HA2 -0.330 3.633 3.960 0.004 0.000 0.265 37 G HA3 -0.330 3.633 3.960 0.004 0.000 0.265 37 G C 0.251 174.969 174.900 -0.302 0.000 1.041 37 G CA 0.055 44.904 45.100 -0.419 0.000 0.807 37 G HN 0.962 nan 8.290 nan 0.000 0.502 38 Y N -3.143 117.106 120.300 -0.085 0.000 4.177 38 Y HA -0.251 4.302 4.550 0.005 0.000 0.227 38 Y C 1.037 176.953 175.900 0.028 0.000 1.154 38 Y CA 0.444 58.510 58.100 -0.057 0.000 1.887 38 Y CB -1.713 36.748 38.460 0.002 0.000 1.594 38 Y HN 0.552 nan 8.280 nan 0.000 0.668 39 N N 1.264 120.022 118.700 0.096 0.000 2.437 39 N HA 0.175 4.918 4.740 0.004 0.000 0.259 39 N C 0.917 176.467 175.510 0.067 0.000 0.983 39 N CA 0.362 53.462 53.050 0.083 0.000 0.937 39 N CB 1.287 39.795 38.487 0.035 0.000 1.122 39 N HN 0.245 nan 8.380 nan 0.000 0.499 40 T N 0.907 115.519 114.554 0.098 0.000 3.023 40 T HA -0.104 4.249 4.350 0.004 0.000 0.266 40 T C 1.341 176.088 174.700 0.077 0.000 1.093 40 T CA 0.761 62.910 62.100 0.080 0.000 1.129 40 T CB -0.063 68.876 68.868 0.119 0.000 0.899 40 T HN 0.680 nan 8.240 nan 0.000 0.491 41 R N 1.299 121.839 120.500 0.067 0.000 2.317 41 R HA 0.603 4.945 4.340 0.004 0.000 0.208 41 R C 0.804 177.147 176.300 0.072 0.000 0.914 41 R CA -0.067 56.076 56.100 0.072 0.000 1.060 41 R CB -0.228 30.105 30.300 0.055 0.000 1.015 41 R HN 0.304 nan 8.270 nan 0.000 0.498 42 A N 1.667 124.523 122.820 0.060 0.000 2.511 42 A HA 0.283 4.605 4.320 0.004 0.000 0.242 42 A C 0.152 177.765 177.584 0.047 0.000 1.069 42 A CA 0.518 52.583 52.037 0.046 0.000 0.763 42 A CB 0.216 19.238 19.000 0.036 0.000 1.001 42 A HN 0.546 nan 8.150 nan 0.000 0.498 43 T N -0.243 114.317 114.554 0.011 0.000 2.912 43 T HA 0.598 4.951 4.350 0.004 0.000 0.299 43 T C -0.939 173.734 174.700 -0.045 0.000 1.052 43 T CA -0.841 61.216 62.100 -0.072 0.000 0.996 43 T CB 1.465 70.263 68.868 -0.117 0.000 1.070 43 T HN 0.747 nan 8.240 nan 0.000 0.465 44 N N 1.395 120.051 118.700 -0.073 0.000 2.519 44 N HA 0.350 5.092 4.740 0.004 0.000 0.286 44 N C -1.656 173.861 175.510 0.012 0.000 1.079 44 N CA -0.761 52.288 53.050 -0.002 0.000 0.878 44 N CB 1.295 39.794 38.487 0.019 0.000 1.375 44 N HN 0.810 nan 8.380 nan 0.000 0.514 45 Y N 3.140 123.398 120.300 -0.069 0.000 2.319 45 Y HA 0.407 4.958 4.550 0.003 0.000 0.328 45 Y C -0.428 175.459 175.900 -0.022 0.000 1.133 45 Y CA -0.421 57.646 58.100 -0.056 0.000 1.265 45 Y CB 0.770 39.207 38.460 -0.039 0.000 1.218 45 Y HN 0.488 nan 8.280 nan 0.000 0.508 46 N N 5.947 124.254 118.700 -0.655 0.000 2.678 46 N HA 0.195 4.937 4.740 0.004 0.000 0.231 46 N C 0.459 175.477 175.510 -0.820 0.000 1.038 46 N CA 0.314 53.062 53.050 -0.504 0.000 0.932 46 N CB 1.585 39.914 38.487 -0.263 0.000 1.176 46 N HN 0.891 nan 8.380 nan 0.000 0.511 47 A N 1.920 124.356 122.820 -0.641 0.000 1.986 47 A HA -0.129 4.193 4.320 0.004 0.000 0.220 47 A C 2.127 179.591 177.584 -0.199 0.000 1.171 47 A CA 2.031 53.848 52.037 -0.366 0.000 0.640 47 A CB -0.721 18.269 19.000 -0.015 0.000 0.811 47 A HN 0.586 nan 8.150 nan 0.000 0.451 48 G N 0.272 108.972 108.800 -0.167 0.000 2.440 48 G HA2 -0.244 3.718 3.960 0.004 0.000 0.218 48 G HA3 -0.244 3.718 3.960 0.004 0.000 0.218 48 G C 1.047 175.894 174.900 -0.089 0.000 1.154 48 G CA 1.554 46.597 45.100 -0.094 0.000 0.767 48 G HN 0.732 nan 8.290 nan 0.000 0.552 49 D N -2.068 118.252 120.400 -0.132 0.000 2.527 49 D HA 0.063 4.705 4.640 0.004 0.000 0.224 49 D C 1.032 177.274 176.300 -0.096 0.000 1.217 49 D CA -0.463 53.481 54.000 -0.092 0.000 0.819 49 D CB -0.243 40.513 40.800 -0.074 0.000 1.061 49 D HN 0.276 nan 8.370 nan 0.000 0.515 50 R N -0.044 120.364 120.500 -0.154 0.000 3.878 50 R HA -0.139 4.203 4.340 0.004 0.000 0.330 50 R C -0.085 176.222 176.300 0.012 0.000 1.186 50 R CA 1.000 57.078 56.100 -0.038 0.000 0.885 50 R CB -2.773 27.575 30.300 0.080 0.000 1.377 50 R HN 0.504 nan 8.270 nan 0.000 0.523 51 S N -1.062 114.573 115.700 -0.109 0.000 2.745 51 S HA 0.741 5.214 4.470 0.004 0.000 0.292 51 S C 0.141 174.739 174.600 -0.003 0.000 1.133 51 S CA -0.572 57.619 58.200 -0.015 0.000 0.998 51 S CB 2.695 65.861 63.200 -0.056 0.000 1.087 51 S HN 0.097 nan 8.310 nan 0.000 0.551 52 T N 1.360 115.959 114.554 0.074 0.000 2.893 52 T HA 0.489 4.842 4.350 0.004 0.000 0.293 52 T C -1.756 172.887 174.700 -0.095 0.000 1.027 52 T CA -0.727 61.341 62.100 -0.054 0.000 0.988 52 T CB 1.415 70.167 68.868 -0.192 0.000 1.043 52 T HN 0.617 nan 8.240 nan 0.000 0.461 53 D N 1.760 122.068 120.400 -0.154 0.000 2.232 53 D HA 0.396 5.038 4.640 0.004 0.000 0.242 53 D C -0.923 175.291 176.300 -0.143 0.000 1.093 53 D CA -0.000 54.007 54.000 0.011 0.000 0.845 53 D CB 1.115 41.970 40.800 0.092 0.000 1.124 53 D HN 0.424 nan 8.370 nan 0.000 0.467 54 Y N 0.386 120.796 120.300 0.182 0.000 2.409 54 Y HA 0.501 5.054 4.550 0.005 0.000 0.343 54 Y C 1.160 177.150 175.900 0.149 0.000 0.973 54 Y CA -0.320 57.870 58.100 0.151 0.000 1.064 54 Y CB 2.192 40.737 38.460 0.142 0.000 1.207 54 Y HN 0.642 nan 8.280 nan 0.000 0.452 55 G N 1.919 110.874 108.800 0.258 0.000 2.693 55 G HA2 -0.312 3.651 3.960 0.004 0.000 0.226 55 G HA3 -0.312 3.651 3.960 0.004 0.000 0.226 55 G C 0.635 175.576 174.900 0.068 0.000 1.354 55 G CA 0.015 45.208 45.100 0.156 0.000 0.873 55 G HN 0.860 nan 8.290 nan 0.000 0.562 56 I N -0.557 119.977 120.570 -0.061 0.000 2.361 56 I HA 0.039 4.211 4.170 0.004 0.000 0.251 56 I C 1.973 177.888 176.117 -0.337 0.000 1.133 56 I CA 1.777 62.918 61.300 -0.265 0.000 1.413 56 I CB -0.139 37.563 38.000 -0.497 0.000 1.073 56 I HN 0.389 nan 8.210 nan 0.000 0.424 57 F N 0.301 120.282 119.950 0.050 0.000 2.664 57 F HA 0.212 4.741 4.527 0.004 0.000 0.303 57 F C 0.534 176.446 175.800 0.187 0.000 1.092 57 F CA -0.482 57.520 58.000 0.004 0.000 1.305 57 F CB 0.216 39.201 39.000 -0.025 0.000 1.054 57 F HN -0.058 nan 8.300 nan 0.000 0.565 58 Q N 1.398 121.397 119.800 0.331 0.000 2.447 58 Q HA -0.201 4.141 4.340 0.004 0.000 0.348 58 Q C -0.296 176.003 176.000 0.498 0.000 1.421 58 Q CA 0.671 56.684 55.803 0.350 0.000 0.978 58 Q CB -1.762 27.151 28.738 0.291 0.000 1.191 58 Q HN 0.529 nan 8.270 nan 0.000 0.371 59 I N 1.080 121.942 120.570 0.486 0.000 2.441 59 I HA 0.080 4.252 4.170 0.004 0.000 0.287 59 I C 1.268 177.660 176.117 0.459 0.000 1.049 59 I CA -0.056 61.515 61.300 0.452 0.000 1.381 59 I CB 0.635 38.857 38.000 0.371 0.000 1.409 59 I HN 0.167 nan 8.210 nan 0.000 0.523 60 N N 3.876 122.866 118.700 0.483 0.000 2.488 60 N HA 0.006 4.748 4.740 0.004 0.000 0.274 60 N C 1.059 176.802 175.510 0.388 0.000 1.111 60 N CA -0.088 53.215 53.050 0.421 0.000 0.974 60 N CB 1.287 39.984 38.487 0.350 0.000 1.089 60 N HN 0.718 nan 8.380 nan 0.000 0.465 61 S N 3.509 119.386 115.700 0.295 0.000 2.474 61 S HA -0.133 4.339 4.470 0.004 0.000 0.235 61 S C 1.744 176.322 174.600 -0.038 0.000 0.997 61 S CA 0.511 58.828 58.200 0.196 0.000 0.949 61 S CB -0.036 63.339 63.200 0.292 0.000 0.766 61 S HN 0.701 nan 8.310 nan 0.000 0.517 62 R N -0.021 120.346 120.500 -0.222 0.000 2.115 62 R HA -0.043 4.299 4.340 0.004 0.000 0.230 62 R C 1.145 176.956 176.300 -0.814 0.000 1.111 62 R CA 1.644 57.387 56.100 -0.596 0.000 0.976 62 R CB -0.151 29.593 30.300 -0.927 0.000 0.870 62 R HN 0.656 nan 8.270 nan 0.000 0.445 63 Y N -3.651 116.438 120.300 -0.352 0.000 2.526 63 Y HA 0.156 4.708 4.550 0.004 0.000 0.265 63 Y C 1.172 176.602 175.900 -0.783 0.000 1.092 63 Y CA -0.533 57.121 58.100 -0.743 0.000 1.277 63 Y CB 0.132 37.741 38.460 -1.418 0.000 1.228 63 Y HN 0.015 nan 8.280 nan 0.000 0.507 64 W N -0.086 121.285 121.300 0.117 0.000 2.735 64 W HA 0.282 4.944 4.660 0.003 0.000 0.264 64 W C 0.492 177.017 176.519 0.011 0.000 1.233 64 W CA -0.126 57.250 57.345 0.052 0.000 1.408 64 W CB 0.275 29.782 29.460 0.078 0.000 1.038 64 W HN -0.014 nan 8.180 nan 0.000 0.603 65 c N -0.483 118.235 118.600 0.196 0.000 3.080 65 c HA 0.653 5.225 4.570 0.004 0.000 0.307 65 c C -0.533 173.570 174.090 0.022 0.000 1.311 65 c CA -1.371 55.008 56.329 0.083 0.000 1.533 65 c CB 0.954 43.491 42.510 0.046 0.000 1.970 65 c HN 0.156 nan 8.230 nan 0.000 0.467 66 N N 1.044 119.740 118.700 -0.007 0.000 2.422 66 N HA 0.441 5.183 4.740 0.004 0.000 0.266 66 N C 0.154 175.640 175.510 -0.039 0.000 1.007 66 N CA -0.015 53.029 53.050 -0.011 0.000 0.941 66 N CB 0.981 39.471 38.487 0.004 0.000 1.115 66 N HN 0.870 nan 8.380 nan 0.000 0.492 67 D N 2.068 122.465 120.400 -0.005 0.000 2.469 67 D HA 0.193 4.835 4.640 0.004 0.000 0.213 67 D C 1.205 177.527 176.300 0.037 0.000 1.135 67 D CA 0.352 54.360 54.000 0.013 0.000 0.834 67 D CB -0.319 40.539 40.800 0.096 0.000 1.009 67 D HN 0.668 nan 8.370 nan 0.000 0.507 68 G N 2.224 111.039 108.800 0.025 0.000 2.412 68 G HA2 -0.461 3.501 3.960 0.004 0.000 0.252 68 G HA3 -0.461 3.501 3.960 0.004 0.000 0.252 68 G C 1.075 175.992 174.900 0.029 0.000 1.038 68 G CA 0.932 46.045 45.100 0.022 0.000 0.628 68 G HN 0.636 nan 8.290 nan 0.000 0.531 69 K N 0.350 120.779 120.400 0.049 0.000 2.374 69 K HA 0.348 4.671 4.320 0.004 0.000 0.196 69 K C 0.079 176.717 176.600 0.063 0.000 1.023 69 K CA 0.632 56.951 56.287 0.053 0.000 1.103 69 K CB 0.295 32.830 32.500 0.058 0.000 0.848 69 K HN 0.248 nan 8.250 nan 0.000 0.528 70 T N 4.429 119.015 114.554 0.053 0.000 2.743 70 T HA 0.281 4.634 4.350 0.004 0.000 0.293 70 T C -2.561 172.136 174.700 -0.006 0.000 0.945 70 T CA -1.553 60.566 62.100 0.032 0.000 1.030 70 T CB 1.370 70.247 68.868 0.015 0.000 0.912 70 T HN 0.134 nan 8.240 nan 0.000 0.483 71 P HA 0.277 nan 4.420 nan 0.000 0.271 71 P C 0.882 178.150 177.300 -0.053 0.000 1.216 71 P CA 0.022 63.109 63.100 -0.022 0.000 0.776 71 P CB 0.335 32.028 31.700 -0.012 0.000 0.881 72 G N 1.338 110.109 108.800 -0.048 0.000 2.341 72 G HA2 -0.066 3.896 3.960 0.004 0.000 0.292 72 G HA3 -0.066 3.896 3.960 0.004 0.000 0.292 72 G C 0.389 175.229 174.900 -0.100 0.000 1.021 72 G CA 0.191 45.255 45.100 -0.060 0.000 0.905 72 G HN 0.875 nan 8.290 nan 0.000 0.508 73 A N -1.330 121.427 122.820 -0.105 0.000 2.269 73 A HA 0.972 5.294 4.320 0.004 0.000 0.319 73 A C 0.631 178.144 177.584 -0.118 0.000 1.110 73 A CA 0.086 52.026 52.037 -0.161 0.000 0.847 73 A CB 1.616 20.532 19.000 -0.140 0.000 1.161 73 A HN 1.846 nan 8.150 nan 0.000 0.497 74 V N -1.264 118.559 119.914 -0.153 0.000 3.158 74 V HA 0.768 4.891 4.120 0.004 0.000 0.315 74 V C -0.420 175.613 176.094 -0.102 0.000 1.148 74 V CA -0.840 61.399 62.300 -0.102 0.000 1.042 74 V CB 2.051 33.820 31.823 -0.090 0.000 1.101 74 V HN 0.836 nan 8.190 nan 0.000 0.448 75 N N 0.223 118.888 118.700 -0.059 0.000 2.765 75 N HA 0.508 5.251 4.740 0.004 0.000 0.277 75 N C 0.617 176.065 175.510 -0.104 0.000 1.750 75 N CA 0.203 53.235 53.050 -0.030 0.000 0.827 75 N CB 0.917 39.422 38.487 0.030 0.000 1.200 75 N HN 1.014 nan 8.380 nan 0.000 0.494 76 A N 0.088 122.826 122.820 -0.136 0.000 1.978 76 A HA -0.134 4.189 4.320 0.004 0.000 0.220 76 A C 1.898 179.295 177.584 -0.312 0.000 1.170 76 A CA 1.359 53.287 52.037 -0.182 0.000 0.636 76 A CB -0.584 18.359 19.000 -0.094 0.000 0.810 76 A HN 0.644 nan 8.150 nan 0.000 0.448 77 c N -1.845 116.716 118.600 -0.065 0.000 2.562 77 c HA 0.215 4.787 4.570 0.004 0.000 0.266 77 c C 0.636 174.651 174.090 -0.124 0.000 1.382 77 c CA 0.228 56.519 56.329 -0.063 0.000 1.742 77 c CB -2.032 40.539 42.510 0.101 0.000 1.812 77 c HN 0.809 nan 8.230 nan 0.000 0.559 78 H N -0.931 118.196 119.070 0.094 0.000 2.748 78 H HA -0.135 4.424 4.556 0.004 0.000 0.322 78 H C -0.406 174.948 175.328 0.043 0.000 1.208 78 H CA 0.235 56.316 56.048 0.055 0.000 1.151 78 H CB -1.736 28.054 29.762 0.045 0.000 1.505 78 H HN 0.460 nan 8.280 nan 0.000 0.429 79 L N -0.345 120.942 121.223 0.107 0.000 2.415 79 L HA 0.453 4.796 4.340 0.004 0.000 0.256 79 L C 0.315 177.199 176.870 0.024 0.000 1.010 79 L CA -0.990 53.889 54.840 0.064 0.000 0.826 79 L CB 2.190 44.279 42.059 0.050 0.000 1.405 79 L HN 0.211 nan 8.230 nan 0.000 0.410 80 S N -0.504 115.195 115.700 -0.001 0.000 2.580 80 S HA 0.077 4.549 4.470 0.004 0.000 0.274 80 S C 1.058 175.595 174.600 -0.106 0.000 1.329 80 S CA -0.618 57.557 58.200 -0.043 0.000 1.036 80 S CB 1.027 64.207 63.200 -0.035 0.000 0.919 80 S HN 0.699 nan 8.310 nan 0.000 0.515 81 c N 3.353 121.819 118.600 -0.224 0.000 2.419 81 c HA -0.020 4.552 4.570 0.004 0.000 0.281 81 c C 3.051 176.899 174.090 -0.404 0.000 1.336 81 c CA 1.044 57.074 56.329 -0.499 0.000 1.770 81 c CB -1.821 40.020 42.510 -1.114 0.000 1.929 81 c HN 1.010 nan 8.230 nan 0.000 0.509 82 S N 1.007 116.574 115.700 -0.222 0.000 2.383 82 S HA -0.178 4.295 4.470 0.004 0.000 0.229 82 S C 2.042 176.619 174.600 -0.039 0.000 1.030 82 S CA 1.582 59.729 58.200 -0.088 0.000 1.002 82 S CB -0.278 62.898 63.200 -0.040 0.000 0.829 82 S HN 0.652 nan 8.310 nan 0.000 0.467 83 A N 0.985 123.781 122.820 -0.040 0.000 2.024 83 A HA 0.054 4.376 4.320 0.004 0.000 0.220 83 A C 1.904 179.501 177.584 0.022 0.000 1.164 83 A CA 1.229 53.265 52.037 -0.001 0.000 0.643 83 A CB -0.589 18.414 19.000 0.006 0.000 0.806 83 A HN 0.620 nan 8.150 nan 0.000 0.451 84 L N -1.014 120.221 121.223 0.021 0.000 2.591 84 L HA 0.158 4.501 4.340 0.004 0.000 0.228 84 L C 1.067 178.005 176.870 0.114 0.000 1.133 84 L CA 0.068 54.958 54.840 0.083 0.000 0.880 84 L CB -0.111 42.021 42.059 0.122 0.000 1.033 84 L HN 0.324 nan 8.230 nan 0.000 0.450 85 L N -1.080 120.199 121.223 0.092 0.000 2.808 85 L HA 0.202 4.545 4.340 0.004 0.000 0.246 85 L C 0.671 177.584 176.870 0.072 0.000 1.153 85 L CA -0.141 54.764 54.840 0.108 0.000 0.956 85 L CB 0.198 42.335 42.059 0.130 0.000 1.270 85 L HN 0.279 nan 8.230 nan 0.000 0.528 86 Q N 0.284 120.119 119.800 0.059 0.000 2.417 86 Q HA 0.016 4.358 4.340 0.004 0.000 0.241 86 Q C 0.128 176.161 176.000 0.055 0.000 1.008 86 Q CA -0.387 55.443 55.803 0.046 0.000 0.901 86 Q CB 1.181 29.942 28.738 0.038 0.000 1.259 86 Q HN 0.037 nan 8.270 nan 0.000 0.489 87 D N 0.278 120.700 120.400 0.036 0.000 2.183 87 D HA -0.101 4.541 4.640 0.004 0.000 0.203 87 D C 0.234 176.579 176.300 0.076 0.000 0.969 87 D CA 0.882 54.900 54.000 0.031 0.000 0.842 87 D CB 0.021 40.803 40.800 -0.030 0.000 0.957 87 D HN 0.390 nan 8.370 nan 0.000 0.484 88 N N 1.311 120.046 118.700 0.059 0.000 2.420 88 N HA 0.014 4.757 4.740 0.004 0.000 0.262 88 N C 1.037 176.592 175.510 0.076 0.000 1.144 88 N CA -0.085 53.006 53.050 0.068 0.000 0.952 88 N CB 0.819 39.329 38.487 0.038 0.000 1.081 88 N HN 0.123 nan 8.380 nan 0.000 0.480 89 I N 1.633 122.258 120.570 0.091 0.000 3.684 89 I HA 0.162 4.334 4.170 0.004 0.000 0.304 89 I C 1.654 177.779 176.117 0.013 0.000 1.278 89 I CA -0.153 61.170 61.300 0.040 0.000 1.272 89 I CB 0.075 38.056 38.000 -0.032 0.000 1.029 89 I HN 0.331 nan 8.210 nan 0.000 0.458 90 A N 2.658 125.484 122.820 0.010 0.000 1.883 90 A HA -0.053 4.269 4.320 0.004 0.000 0.217 90 A C 0.213 177.789 177.584 -0.013 0.000 1.186 90 A CA 1.835 53.863 52.037 -0.014 0.000 0.624 90 A CB -1.878 17.115 19.000 -0.012 0.000 0.822 90 A HN 0.425 nan 8.150 nan 0.000 0.444 91 P HA -0.049 nan 4.420 nan 0.000 0.216 91 P C 1.708 179.025 177.300 0.030 0.000 1.153 91 P CA 1.762 64.872 63.100 0.016 0.000 0.844 91 P CB -0.126 31.590 31.700 0.027 0.000 0.787 92 A N -0.542 122.314 122.820 0.059 0.000 1.933 92 A HA -0.141 4.182 4.320 0.004 0.000 0.218 92 A C 2.342 179.998 177.584 0.120 0.000 1.175 92 A CA 1.671 53.786 52.037 0.130 0.000 0.628 92 A CB -1.687 17.404 19.000 0.152 0.000 0.814 92 A HN 0.033 nan 8.150 nan 0.000 0.444 93 V N -0.276 119.661 119.914 0.038 0.000 2.358 93 V HA -0.209 3.913 4.120 0.004 0.000 0.246 93 V C 3.047 179.000 176.094 -0.235 0.000 1.047 93 V CA 1.822 64.046 62.300 -0.127 0.000 1.035 93 V CB -1.075 30.650 31.823 -0.164 0.000 0.658 93 V HN 0.607 nan 8.190 nan 0.000 0.452 94 A N -1.321 121.412 122.820 -0.144 0.000 1.933 94 A HA -0.289 4.033 4.320 0.004 0.000 0.218 94 A C 2.393 179.901 177.584 -0.126 0.000 1.175 94 A CA 2.109 54.059 52.037 -0.144 0.000 0.628 94 A CB -1.088 17.870 19.000 -0.070 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.989 117.563 118.600 -0.079 0.000 2.466 95 c HA 0.199 4.772 4.570 0.004 0.000 0.278 95 c C 3.185 177.179 174.090 -0.160 0.000 1.288 95 c CA 1.004 57.296 56.329 -0.063 0.000 1.722 95 c CB -1.250 41.273 42.510 0.021 0.000 2.017 95 c HN 0.681 nan 8.230 nan 0.000 0.488 96 A N 0.306 123.016 122.820 -0.183 0.000 1.940 96 A HA -0.199 4.123 4.320 0.004 0.000 0.219 96 A C 2.186 179.662 177.584 -0.179 0.000 1.176 96 A CA 1.890 53.799 52.037 -0.213 0.000 0.631 96 A CB -0.572 18.030 19.000 -0.663 0.000 0.814 96 A HN 0.765 nan 8.150 nan 0.000 0.446 97 K N -0.935 119.273 120.400 -0.321 0.000 2.057 97 K HA -0.176 4.147 4.320 0.004 0.000 0.207 97 K C 2.335 178.926 176.600 -0.015 0.000 1.049 97 K CA 1.571 57.682 56.287 -0.293 0.000 0.931 97 K CB -0.151 31.937 32.500 -0.686 0.000 0.714 97 K HN 0.391 nan 8.250 nan 0.000 0.440 98 R N 1.300 121.752 120.500 -0.080 0.000 2.081 98 R HA -0.121 4.222 4.340 0.004 0.000 0.235 98 R C 1.875 178.092 176.300 -0.139 0.000 1.131 98 R CA 1.432 57.518 56.100 -0.024 0.000 0.960 98 R CB -0.739 29.567 30.300 0.011 0.000 0.856 98 R HN -0.036 nan 8.270 nan 0.000 0.436 99 V N 0.756 120.385 119.914 -0.475 0.000 2.287 99 V HA -0.261 3.862 4.120 0.004 0.000 0.248 99 V C 2.303 178.213 176.094 -0.306 0.000 1.053 99 V CA 1.959 63.734 62.300 -0.874 0.000 1.027 99 V CB -0.733 30.381 31.823 -1.183 0.000 0.646 99 V HN 0.495 nan 8.190 nan 0.000 0.447 100 V N -1.498 118.378 119.914 -0.063 0.000 3.305 100 V HA -0.049 4.074 4.120 0.004 0.000 0.269 100 V C 2.194 178.315 176.094 0.045 0.000 1.157 100 V CA 1.320 63.641 62.300 0.034 0.000 1.157 100 V CB -1.021 30.905 31.823 0.171 0.000 0.772 100 V HN 0.419 nan 8.190 nan 0.000 0.498 101 R N 0.388 120.931 120.500 0.072 0.000 2.235 101 R HA 0.063 4.406 4.340 0.004 0.000 0.213 101 R C 0.243 176.565 176.300 0.037 0.000 1.059 101 R CA 0.555 56.694 56.100 0.064 0.000 0.997 101 R CB -0.156 30.205 30.300 0.102 0.000 0.884 101 R HN 0.542 nan 8.270 nan 0.000 0.462 102 D N -0.137 120.288 120.400 0.040 0.000 2.344 102 D HA 0.070 4.713 4.640 0.004 0.000 0.244 102 D C -1.441 174.853 176.300 -0.011 0.000 1.134 102 D CA -1.977 52.045 54.000 0.037 0.000 0.930 102 D CB 0.921 41.776 40.800 0.091 0.000 1.175 102 D HN -0.211 nan 8.370 nan 0.000 0.437 103 P HA -0.202 nan 4.420 nan 0.000 0.216 103 P C 0.991 178.262 177.300 -0.048 0.000 1.154 103 P CA 1.474 64.554 63.100 -0.033 0.000 0.865 103 P CB 0.209 31.892 31.700 -0.029 0.000 0.789 104 Q N -1.050 118.716 119.800 -0.057 0.000 2.226 104 Q HA -0.005 4.337 4.340 0.004 0.000 0.204 104 Q C 1.462 177.398 176.000 -0.108 0.000 0.975 104 Q CA 0.942 56.702 55.803 -0.072 0.000 0.866 104 Q CB -0.586 28.105 28.738 -0.078 0.000 0.915 104 Q HN 0.285 nan 8.270 nan 0.000 0.440 105 G N 1.235 109.968 108.800 -0.112 0.000 2.566 105 G HA2 -0.369 3.593 3.960 0.004 0.000 0.280 105 G HA3 -0.369 3.593 3.960 0.004 0.000 0.280 105 G C 0.481 175.259 174.900 -0.204 0.000 1.225 105 G CA 0.126 45.135 45.100 -0.151 0.000 0.966 105 G HN 0.339 nan 8.290 nan 0.000 0.560 106 I N 1.668 122.020 120.570 -0.364 0.000 2.567 106 I HA -0.012 4.161 4.170 0.004 0.000 0.257 106 I C 2.640 178.538 176.117 -0.365 0.000 1.184 106 I CA 1.888 62.880 61.300 -0.513 0.000 1.451 106 I CB -0.281 36.989 38.000 -1.217 0.000 1.089 106 I HN 0.496 nan 8.210 nan 0.000 0.441 107 R N 0.151 120.483 120.500 -0.279 0.000 2.285 107 R HA -0.006 4.336 4.340 0.004 0.000 0.213 107 R C 2.262 178.593 176.300 0.052 0.000 1.068 107 R CA 0.829 56.933 56.100 0.007 0.000 1.004 107 R CB -0.451 29.868 30.300 0.032 0.000 0.873 107 R HN 0.440 nan 8.270 nan 0.000 0.467 108 A N 0.733 123.516 122.820 -0.062 0.000 2.032 108 A HA -0.147 4.176 4.320 0.004 0.000 0.221 108 A C 0.371 177.871 177.584 -0.139 0.000 1.165 108 A CA 0.760 52.686 52.037 -0.185 0.000 0.645 108 A CB -0.229 18.513 19.000 -0.430 0.000 0.807 108 A HN 0.296 nan 8.150 nan 0.000 0.453 109 W N -0.490 120.831 121.300 0.034 0.000 2.316 109 W HA 0.364 5.026 4.660 0.004 0.000 0.308 109 W C 1.086 177.694 176.519 0.148 0.000 1.106 109 W CA -0.675 56.733 57.345 0.104 0.000 1.262 109 W CB 1.291 30.822 29.460 0.118 0.000 1.233 109 W HN 0.024 nan 8.180 nan 0.000 0.447 110 V N 4.932 125.022 119.914 0.293 0.000 2.490 110 V HA -0.280 3.842 4.120 0.004 0.000 0.250 110 V C 2.068 178.274 176.094 0.186 0.000 1.061 110 V CA 2.772 65.193 62.300 0.202 0.000 1.064 110 V CB -0.376 31.521 31.823 0.124 0.000 0.670 110 V HN 0.657 nan 8.190 nan 0.000 0.461 111 A N -1.012 121.942 122.820 0.224 0.000 1.940 111 A HA -0.295 4.027 4.320 0.004 0.000 0.219 111 A C 1.930 179.571 177.584 0.095 0.000 1.176 111 A CA 2.057 54.174 52.037 0.133 0.000 0.631 111 A CB -1.082 18.038 19.000 0.201 0.000 0.814 111 A HN 0.868 nan 8.150 nan 0.000 0.446 112 W N 0.759 122.095 121.300 0.059 0.000 2.355 112 W HA -0.205 4.458 4.660 0.004 0.000 0.309 112 W C 2.382 178.879 176.519 -0.037 0.000 1.206 112 W CA 2.076 59.418 57.345 -0.004 0.000 1.284 112 W CB -0.126 29.341 29.460 0.011 0.000 1.145 112 W HN 0.268 nan 8.180 nan 0.000 0.502 113 R N -0.027 120.527 120.500 0.089 0.000 2.073 113 R HA -0.182 4.160 4.340 0.004 0.000 0.234 113 R C 1.931 178.087 176.300 -0.240 0.000 1.134 113 R CA 1.758 57.792 56.100 -0.109 0.000 0.952 113 R CB -0.932 29.412 30.300 0.074 0.000 0.850 113 R HN 0.245 nan 8.270 nan 0.000 0.433 114 N N 0.391 118.986 118.700 -0.174 0.000 2.106 114 N HA -0.108 4.634 4.740 0.004 0.000 0.188 114 N C 1.606 176.905 175.510 -0.352 0.000 1.029 114 N CA 1.201 54.117 53.050 -0.223 0.000 0.848 114 N CB -0.062 38.314 38.487 -0.185 0.000 1.007 114 N HN 0.201 nan 8.380 nan 0.000 0.423 115 R N -0.742 119.484 120.500 -0.457 0.000 2.282 115 R HA 0.294 4.636 4.340 0.004 0.000 0.195 115 R C 1.182 177.191 176.300 -0.485 0.000 0.909 115 R CA 0.198 55.916 56.100 -0.635 0.000 1.039 115 R CB 0.064 29.681 30.300 -1.138 0.000 1.015 115 R HN 0.292 nan 8.270 nan 0.000 0.513 116 c N -0.233 118.015 118.600 -0.587 0.000 2.878 116 c HA 0.173 4.745 4.570 0.004 0.000 0.490 116 c C 1.201 174.805 174.090 -0.810 0.000 1.339 116 c CA -0.502 55.453 56.329 -0.624 0.000 2.353 116 c CB 0.122 42.158 42.510 -0.789 0.000 3.174 116 c HN 0.386 nan 8.230 nan 0.000 0.569 117 Q N 2.169 121.231 119.800 -1.230 0.000 2.300 117 Q HA 0.037 4.379 4.340 0.004 0.000 0.280 117 Q C -0.032 175.717 176.000 -0.418 0.000 1.033 117 Q CA 0.939 56.143 55.803 -0.998 0.000 0.903 117 Q CB -0.108 28.020 28.738 -1.016 0.000 1.195 117 Q HN 0.654 nan 8.270 nan 0.000 0.386 118 N N 1.408 119.967 118.700 -0.234 0.000 2.741 118 N HA -0.211 4.531 4.740 0.004 0.000 0.251 118 N C -1.058 174.392 175.510 -0.101 0.000 1.112 118 N CA 0.690 53.670 53.050 -0.116 0.000 0.750 118 N CB -0.291 38.139 38.487 -0.094 0.000 1.119 118 N HN 0.557 nan 8.380 nan 0.000 0.561 119 R N 0.420 120.856 120.500 -0.107 0.000 2.856 119 R HA 0.312 4.654 4.340 0.004 0.000 0.258 119 R C -0.417 175.884 176.300 0.002 0.000 1.066 119 R CA -0.746 55.321 56.100 -0.054 0.000 1.045 119 R CB 0.434 30.708 30.300 -0.043 0.000 1.178 119 R HN -0.004 nan 8.270 nan 0.000 0.499 120 D N 1.617 122.030 120.400 0.021 0.000 2.374 120 D HA 0.058 4.700 4.640 0.004 0.000 0.240 120 D C 0.922 177.276 176.300 0.090 0.000 1.229 120 D CA -0.205 53.819 54.000 0.041 0.000 0.895 120 D CB 0.692 41.503 40.800 0.019 0.000 1.046 120 D HN 0.352 nan 8.370 nan 0.000 0.498 121 V N 1.938 121.940 119.914 0.145 0.000 3.649 121 V HA 0.164 4.286 4.120 0.004 0.000 0.275 121 V C 1.895 178.146 176.094 0.262 0.000 1.281 121 V CA 0.045 62.527 62.300 0.304 0.000 1.143 121 V CB -0.533 31.479 31.823 0.315 0.000 0.892 121 V HN 0.305 nan 8.190 nan 0.000 0.441 122 R N 1.859 122.434 120.500 0.125 0.000 2.127 122 R HA -0.221 4.121 4.340 0.004 0.000 0.238 122 R C 2.427 178.755 176.300 0.047 0.000 1.134 122 R CA 2.081 58.234 56.100 0.088 0.000 0.975 122 R CB -0.489 29.841 30.300 0.049 0.000 0.865 122 R HN 0.881 nan 8.270 nan 0.000 0.447 123 Q N 0.054 119.823 119.800 -0.051 0.000 2.133 123 Q HA -0.256 4.086 4.340 0.004 0.000 0.208 123 Q C 1.309 177.201 176.000 -0.181 0.000 0.991 123 Q CA 1.990 57.685 55.803 -0.180 0.000 0.867 123 Q CB -0.734 27.784 28.738 -0.368 0.000 0.911 123 Q HN 0.451 nan 8.270 nan 0.000 0.417 124 Y N 1.106 121.456 120.300 0.083 0.000 2.403 124 Y HA -0.077 4.475 4.550 0.003 0.000 0.291 124 Y C 2.251 178.190 175.900 0.065 0.000 1.143 124 Y CA 1.161 59.319 58.100 0.096 0.000 1.257 124 Y CB 0.129 38.671 38.460 0.136 0.000 0.984 124 Y HN 0.264 nan 8.280 nan 0.000 0.550 125 V N -2.054 117.963 119.914 0.173 0.000 3.477 125 V HA 0.125 4.247 4.120 0.004 0.000 0.297 125 V C 0.483 176.612 176.094 0.059 0.000 1.433 125 V CA -0.476 61.889 62.300 0.108 0.000 1.052 125 V CB -0.787 31.103 31.823 0.112 0.000 0.895 125 V HN 0.303 nan 8.190 nan 0.000 0.438 126 Q N 1.626 121.451 119.800 0.042 0.000 2.286 126 Q HA 0.408 4.750 4.340 0.004 0.000 0.290 126 Q C 1.020 177.030 176.000 0.016 0.000 1.049 126 Q CA 0.648 56.464 55.803 0.021 0.000 0.923 126 Q CB 0.439 29.179 28.738 0.004 0.000 1.183 126 Q HN 1.037 nan 8.270 nan 0.000 0.383 127 G N 2.210 111.019 108.800 0.015 0.000 2.155 127 G HA2 -0.316 3.647 3.960 0.004 0.000 0.257 127 G HA3 -0.316 3.647 3.960 0.004 0.000 0.257 127 G C 0.426 175.332 174.900 0.011 0.000 0.983 127 G CA 0.154 45.261 45.100 0.011 0.000 0.676 127 G HN 0.773 nan 8.290 nan 0.000 0.528 128 c N 0.163 118.772 118.600 0.015 0.000 2.696 128 c HA 0.539 5.112 4.570 0.004 0.000 0.264 128 c C 2.309 176.406 174.090 0.011 0.000 1.288 128 c CA 0.503 56.839 56.329 0.011 0.000 1.717 128 c CB -0.892 41.625 42.510 0.011 0.000 1.893 128 c HN 2.058 nan 8.230 nan 0.000 0.577 129 G N 1.382 110.191 108.800 0.014 0.000 2.198 129 G HA2 -0.160 3.802 3.960 0.004 0.000 0.257 129 G HA3 -0.160 3.802 3.960 0.004 0.000 0.257 129 G C 0.047 174.957 174.900 0.016 0.000 1.042 129 G CA 0.609 45.717 45.100 0.014 0.000 0.791 129 G HN 0.921 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556