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 1rey_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV 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 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 1 K CB 0.000 32.357 32.500 -0.238 0.000 1.064 2 V N 5.601 125.494 119.914 -0.035 0.000 2.318 2 V HA 0.369 4.493 4.120 0.006 0.000 0.271 2 V C -0.117 176.010 176.094 0.055 0.000 1.030 2 V CA -0.548 61.790 62.300 0.064 0.000 0.844 2 V CB 0.103 31.960 31.823 0.056 0.000 1.015 2 V HN 0.577 nan 8.190 nan 0.000 0.460 3 F N 2.781 122.735 119.950 0.008 0.000 2.545 3 F HA 0.194 4.724 4.527 0.005 0.000 0.348 3 F C 1.203 176.962 175.800 -0.068 0.000 1.163 3 F CA 0.365 58.329 58.000 -0.059 0.000 1.331 3 F CB 0.544 39.458 39.000 -0.144 0.000 1.138 3 F HN 0.388 nan 8.300 nan 0.000 0.602 4 E N 1.711 121.977 120.200 0.110 0.000 2.313 4 E HA 0.134 4.488 4.350 0.006 0.000 0.272 4 E C 1.093 177.637 176.600 -0.093 0.000 1.038 4 E CA -0.365 56.051 56.400 0.028 0.000 0.863 4 E CB 1.065 30.773 29.700 0.014 0.000 1.060 4 E HN 0.549 nan 8.360 nan 0.000 0.402 5 R N 1.856 122.273 120.500 -0.139 0.000 2.115 5 R HA -0.204 4.139 4.340 0.006 0.000 0.239 5 R C 1.730 177.915 176.300 -0.193 0.000 1.133 5 R CA 2.415 58.348 56.100 -0.278 0.000 0.935 5 R CB -0.429 29.847 30.300 -0.040 0.000 0.853 5 R HN 0.574 nan 8.270 nan 0.000 0.433 6 c N 0.526 119.080 118.600 -0.077 0.000 2.432 6 c HA 0.000 4.574 4.570 0.006 0.000 0.280 6 c C 2.509 176.575 174.090 -0.040 0.000 1.353 6 c CA 0.478 56.779 56.329 -0.047 0.000 1.766 6 c CB -0.791 41.709 42.510 -0.016 0.000 1.924 6 c HN 0.643 nan 8.230 nan 0.000 0.509 7 E N 0.756 120.946 120.200 -0.017 0.000 2.051 7 E HA -0.236 4.117 4.350 0.006 0.000 0.192 7 E C 2.058 178.684 176.600 0.045 0.000 0.991 7 E CA 1.152 57.583 56.400 0.052 0.000 0.799 7 E CB -0.164 29.607 29.700 0.119 0.000 0.748 7 E HN 0.531 nan 8.360 nan 0.000 0.449 8 L N 0.773 121.948 121.223 -0.081 0.000 2.093 8 L HA -0.029 4.314 4.340 0.006 0.000 0.208 8 L C 2.244 178.955 176.870 -0.265 0.000 1.085 8 L CA 2.029 56.642 54.840 -0.378 0.000 0.755 8 L CB -0.636 41.017 42.059 -0.677 0.000 0.904 8 L HN 0.144 nan 8.230 nan 0.000 0.435 9 A N -0.193 122.521 122.820 -0.176 0.000 1.883 9 A HA -0.235 4.088 4.320 0.006 0.000 0.217 9 A C 2.441 179.986 177.584 -0.066 0.000 1.186 9 A CA 1.931 53.911 52.037 -0.094 0.000 0.624 9 A CB -0.575 18.399 19.000 -0.044 0.000 0.822 9 A HN 0.504 nan 8.150 nan 0.000 0.444 10 R N -1.116 119.354 120.500 -0.050 0.000 2.081 10 R HA -0.088 4.256 4.340 0.006 0.000 0.235 10 R C 2.307 178.583 176.300 -0.039 0.000 1.131 10 R CA 1.784 57.867 56.100 -0.029 0.000 0.960 10 R CB -0.758 29.536 30.300 -0.010 0.000 0.856 10 R HN 0.548 nan 8.270 nan 0.000 0.436 11 T N 1.709 116.231 114.554 -0.054 0.000 2.708 11 T HA -0.089 4.264 4.350 0.006 0.000 0.266 11 T C 1.882 176.517 174.700 -0.107 0.000 1.037 11 T CA 1.086 63.149 62.100 -0.061 0.000 1.146 11 T CB -0.128 68.702 68.868 -0.063 0.000 0.865 11 T HN 0.139 nan 8.240 nan 0.000 0.435 12 L N 0.481 121.615 121.223 -0.149 0.000 2.141 12 L HA -0.025 4.318 4.340 0.006 0.000 0.209 12 L C 2.687 179.481 176.870 -0.128 0.000 1.094 12 L CA 1.174 55.915 54.840 -0.166 0.000 0.763 12 L CB -0.452 41.503 42.059 -0.173 0.000 0.908 12 L HN 0.197 nan 8.230 nan 0.000 0.437 13 K N 0.484 120.839 120.400 -0.076 0.000 2.057 13 K HA -0.203 4.120 4.320 0.006 0.000 0.207 13 K C 2.352 178.926 176.600 -0.044 0.000 1.049 13 K CA 1.214 57.476 56.287 -0.042 0.000 0.931 13 K CB -0.005 32.486 32.500 -0.016 0.000 0.714 13 K HN 0.093 nan 8.250 nan 0.000 0.440 14 R N 0.473 120.946 120.500 -0.046 0.000 2.152 14 R HA -0.048 4.295 4.340 0.006 0.000 0.232 14 R C 1.718 177.986 176.300 -0.053 0.000 1.117 14 R CA 0.972 57.050 56.100 -0.037 0.000 0.981 14 R CB -0.024 30.259 30.300 -0.028 0.000 0.870 14 R HN 0.229 nan 8.270 nan 0.000 0.451 15 L N -0.469 120.703 121.223 -0.084 0.000 2.612 15 L HA 0.198 4.541 4.340 0.006 0.000 0.230 15 L C 0.891 177.677 176.870 -0.142 0.000 1.140 15 L CA 0.447 55.220 54.840 -0.112 0.000 0.896 15 L CB 0.545 42.520 42.059 -0.140 0.000 1.065 15 L HN 0.488 nan 8.230 nan 0.000 0.447 16 G N -0.558 108.179 108.800 -0.106 0.000 2.137 16 G HA2 -0.268 3.695 3.960 0.006 0.000 0.237 16 G HA3 -0.268 3.695 3.960 0.006 0.000 0.237 16 G C 0.755 175.593 174.900 -0.105 0.000 1.002 16 G CA 0.147 45.200 45.100 -0.078 0.000 0.702 16 G HN 0.127 nan 8.290 nan 0.000 0.515 17 M N 0.145 119.639 119.600 -0.178 0.000 2.514 17 M HA 0.146 4.629 4.480 0.006 0.000 0.258 17 M C 0.808 177.154 176.300 0.077 0.000 1.119 17 M CA 0.263 55.408 55.300 -0.258 0.000 1.111 17 M CB -0.455 31.764 32.600 -0.635 0.000 1.390 17 M HN 0.236 nan 8.290 nan 0.000 0.475 18 D N 1.060 121.516 120.400 0.094 0.000 2.346 18 D HA 0.324 4.967 4.640 0.006 0.000 0.260 18 D C 1.153 177.554 176.300 0.168 0.000 1.252 18 D CA 1.145 55.239 54.000 0.156 0.000 0.895 18 D CB 0.219 41.072 40.800 0.089 0.000 1.097 18 D HN 0.561 nan 8.370 nan 0.000 0.489 19 G N 3.628 112.549 108.800 0.202 0.000 2.159 19 G HA2 -0.329 3.635 3.960 0.006 0.000 0.256 19 G HA3 -0.329 3.635 3.960 0.006 0.000 0.256 19 G C 0.243 175.234 174.900 0.153 0.000 0.977 19 G CA 0.146 45.327 45.100 0.134 0.000 0.652 19 G HN 0.585 nan 8.290 nan 0.000 0.531 20 Y N 1.739 122.132 120.300 0.155 0.000 2.569 20 Y HA 0.363 4.917 4.550 0.006 0.000 0.332 20 Y C 1.542 177.515 175.900 0.122 0.000 1.120 20 Y CA 0.591 58.770 58.100 0.132 0.000 1.416 20 Y CB 0.235 38.782 38.460 0.145 0.000 1.210 20 Y HN 0.419 nan 8.280 nan 0.000 0.528 21 R N 4.206 124.432 120.500 -0.456 0.000 3.758 21 R HA -0.237 4.107 4.340 0.006 0.000 0.299 21 R C 0.885 177.098 176.300 -0.145 0.000 1.182 21 R CA 0.981 56.891 56.100 -0.318 0.000 0.809 21 R CB -1.698 28.427 30.300 -0.292 0.000 1.249 21 R HN 1.500 nan 8.270 nan 0.000 0.497 22 G N -0.568 108.178 108.800 -0.090 0.000 2.159 22 G HA2 -0.304 3.659 3.960 0.006 0.000 0.256 22 G HA3 -0.304 3.659 3.960 0.006 0.000 0.256 22 G C 0.202 175.058 174.900 -0.074 0.000 0.977 22 G CA 0.350 45.412 45.100 -0.063 0.000 0.652 22 G HN 0.405 nan 8.290 nan 0.000 0.531 23 I N 2.633 123.159 120.570 -0.073 0.000 2.312 23 I HA 0.378 4.551 4.170 0.006 0.000 0.291 23 I C 1.232 177.307 176.117 -0.069 0.000 1.031 23 I CA -0.170 60.995 61.300 -0.224 0.000 1.293 23 I CB 1.351 39.001 38.000 -0.584 0.000 1.403 23 I HN 0.328 nan 8.210 nan 0.000 0.484 24 S N 5.659 121.314 115.700 -0.075 0.000 2.579 24 S HA 0.078 4.552 4.470 0.006 0.000 0.275 24 S C 0.980 175.659 174.600 0.132 0.000 1.345 24 S CA -0.656 57.572 58.200 0.048 0.000 1.031 24 S CB 1.205 64.433 63.200 0.046 0.000 0.892 24 S HN 0.604 nan 8.310 nan 0.000 0.529 25 L N 2.540 123.889 121.223 0.210 0.000 2.079 25 L HA -0.000 4.343 4.340 0.006 0.000 0.210 25 L C 2.642 179.633 176.870 0.202 0.000 1.081 25 L CA 2.400 57.393 54.840 0.255 0.000 0.752 25 L CB -1.605 40.542 42.059 0.148 0.000 0.896 25 L HN 0.975 nan 8.230 nan 0.000 0.433 26 A N -0.872 122.040 122.820 0.153 0.000 1.972 26 A HA -0.207 4.117 4.320 0.006 0.000 0.219 26 A C 2.134 179.791 177.584 0.123 0.000 1.169 26 A CA 1.774 53.916 52.037 0.176 0.000 0.635 26 A CB -0.669 18.448 19.000 0.196 0.000 0.810 26 A HN 0.600 nan 8.150 nan 0.000 0.446 27 N N -1.088 117.649 118.700 0.062 0.000 2.142 27 N HA -0.153 4.591 4.740 0.006 0.000 0.186 27 N C 1.598 177.056 175.510 -0.087 0.000 1.023 27 N CA 1.291 54.347 53.050 0.011 0.000 0.852 27 N CB -0.380 38.040 38.487 -0.112 0.000 0.998 27 N HN 0.770 nan 8.380 nan 0.000 0.424 28 W N 1.081 122.336 121.300 -0.076 0.000 2.363 28 W HA 0.019 4.682 4.660 0.005 0.000 0.296 28 W C 2.365 178.851 176.519 -0.055 0.000 1.212 28 W CA 0.170 57.440 57.345 -0.126 0.000 1.260 28 W CB -0.091 29.299 29.460 -0.117 0.000 1.131 28 W HN 0.007 nan 8.180 nan 0.000 0.530 29 M N -0.918 118.782 119.600 0.166 0.000 2.132 29 M HA -0.176 4.308 4.480 0.006 0.000 0.263 29 M C 2.219 178.422 176.300 -0.160 0.000 1.065 29 M CA 1.151 56.495 55.300 0.072 0.000 1.122 29 M CB -1.889 30.774 32.600 0.106 0.000 1.365 29 M HN 0.187 nan 8.290 nan 0.000 0.411 30 c N 1.509 119.847 118.600 -0.437 0.000 2.413 30 c HA -0.162 4.411 4.570 0.006 0.000 0.276 30 c C 2.876 176.869 174.090 -0.162 0.000 1.236 30 c CA 1.393 57.286 56.329 -0.727 0.000 1.735 30 c CB -1.219 41.038 42.510 -0.423 0.000 2.031 30 c HN 0.613 nan 8.230 nan 0.000 0.474 31 L N 1.914 123.151 121.223 0.023 0.000 2.156 31 L HA 0.241 4.584 4.340 0.006 0.000 0.208 31 L C 2.432 179.332 176.870 0.050 0.000 1.095 31 L CA 2.445 57.342 54.840 0.095 0.000 0.770 31 L CB -1.528 40.532 42.059 0.002 0.000 0.914 31 L HN 0.211 nan 8.230 nan 0.000 0.439 32 A N 0.255 123.103 122.820 0.047 0.000 1.930 32 A HA -0.170 4.153 4.320 0.006 0.000 0.217 32 A C 2.338 179.809 177.584 -0.188 0.000 1.175 32 A CA 1.801 53.831 52.037 -0.011 0.000 0.627 32 A CB -0.605 18.402 19.000 0.012 0.000 0.815 32 A HN 0.489 nan 8.150 nan 0.000 0.443 33 K N -0.497 119.673 120.400 -0.384 0.000 1.991 33 K HA -0.184 4.140 4.320 0.006 0.000 0.212 33 K C 1.603 177.725 176.600 -0.796 0.000 1.049 33 K CA 2.109 57.822 56.287 -0.957 0.000 0.932 33 K CB -0.704 31.205 32.500 -0.985 0.000 0.717 33 K HN 0.647 nan 8.250 nan 0.000 0.441 34 W N 1.037 122.257 121.300 -0.135 0.000 2.467 34 W HA 0.019 4.680 4.660 0.003 0.000 0.275 34 W C 2.133 178.644 176.519 -0.014 0.000 1.239 34 W CA 0.260 57.570 57.345 -0.058 0.000 1.266 34 W CB 0.153 29.598 29.460 -0.026 0.000 1.112 34 W HN 0.129 nan 8.180 nan 0.000 0.576 35 E N -0.244 120.053 120.200 0.162 0.000 2.076 35 E HA -0.114 4.239 4.350 0.006 0.000 0.190 35 E C 1.942 178.596 176.600 0.090 0.000 0.979 35 E CA 1.798 58.302 56.400 0.173 0.000 0.807 35 E CB -0.281 29.558 29.700 0.231 0.000 0.761 35 E HN 0.330 nan 8.360 nan 0.000 0.454 36 S N -2.458 113.234 115.700 -0.014 0.000 2.744 36 S HA 0.297 4.770 4.470 0.006 0.000 0.265 36 S C 1.251 175.781 174.600 -0.117 0.000 1.065 36 S CA 0.474 58.654 58.200 -0.033 0.000 1.191 36 S CB 0.948 64.140 63.200 -0.013 0.000 1.150 36 S HN 0.223 nan 8.310 nan 0.000 0.646 37 G N 1.461 110.085 108.800 -0.293 0.000 2.221 37 G HA2 -0.298 3.666 3.960 0.006 0.000 0.265 37 G HA3 -0.298 3.666 3.960 0.006 0.000 0.265 37 G C 0.244 174.959 174.900 -0.308 0.000 1.041 37 G CA 0.101 44.939 45.100 -0.437 0.000 0.807 37 G HN 0.946 nan 8.290 nan 0.000 0.502 38 Y N -3.087 117.152 120.300 -0.102 0.000 4.177 38 Y HA -0.198 4.356 4.550 0.007 0.000 0.227 38 Y C 0.852 176.767 175.900 0.026 0.000 1.154 38 Y CA 0.456 58.515 58.100 -0.067 0.000 1.887 38 Y CB -2.232 36.220 38.460 -0.015 0.000 1.594 38 Y HN 0.688 nan 8.280 nan 0.000 0.668 39 N N 0.742 119.506 118.700 0.106 0.000 2.444 39 N HA 0.274 5.018 4.740 0.006 0.000 0.262 39 N C 1.028 176.587 175.510 0.081 0.000 0.974 39 N CA 0.364 53.471 53.050 0.095 0.000 0.933 39 N CB 1.231 39.747 38.487 0.049 0.000 1.137 39 N HN 0.237 nan 8.380 nan 0.000 0.498 40 T N 0.998 115.618 114.554 0.109 0.000 3.035 40 T HA 0.024 4.378 4.350 0.006 0.000 0.268 40 T C 1.063 175.817 174.700 0.090 0.000 1.109 40 T CA 0.803 62.962 62.100 0.098 0.000 1.119 40 T CB 0.063 69.007 68.868 0.126 0.000 0.900 40 T HN 0.318 nan 8.240 nan 0.000 0.503 41 R N 1.358 121.903 120.500 0.075 0.000 2.334 41 R HA 0.503 4.847 4.340 0.006 0.000 0.216 41 R C 0.912 177.255 176.300 0.072 0.000 0.905 41 R CA 0.134 56.279 56.100 0.076 0.000 1.064 41 R CB -0.675 29.657 30.300 0.054 0.000 1.046 41 R HN 0.538 nan 8.270 nan 0.000 0.508 42 A N 2.017 124.876 122.820 0.066 0.000 2.524 42 A HA 0.238 4.562 4.320 0.006 0.000 0.250 42 A C 0.431 178.038 177.584 0.039 0.000 1.078 42 A CA 0.387 52.453 52.037 0.049 0.000 0.761 42 A CB -0.050 18.978 19.000 0.048 0.000 1.012 42 A HN 0.295 nan 8.150 nan 0.000 0.500 43 T N 0.416 114.967 114.554 -0.004 0.000 2.912 43 T HA 0.670 5.024 4.350 0.006 0.000 0.299 43 T C -0.913 173.750 174.700 -0.062 0.000 1.052 43 T CA -0.951 61.089 62.100 -0.101 0.000 0.996 43 T CB 1.293 70.049 68.868 -0.186 0.000 1.070 43 T HN 0.566 nan 8.240 nan 0.000 0.465 44 N N 1.072 119.726 118.700 -0.076 0.000 2.430 44 N HA 0.409 5.152 4.740 0.006 0.000 0.290 44 N C -2.001 173.523 175.510 0.023 0.000 1.063 44 N CA -0.704 52.346 53.050 -0.000 0.000 0.883 44 N CB 1.693 40.194 38.487 0.024 0.000 1.465 44 N HN 0.720 nan 8.380 nan 0.000 0.493 45 Y N 2.126 122.386 120.300 -0.066 0.000 2.308 45 Y HA 0.408 4.960 4.550 0.004 0.000 0.329 45 Y C -0.380 175.510 175.900 -0.016 0.000 1.111 45 Y CA -0.650 57.421 58.100 -0.049 0.000 1.179 45 Y CB 0.764 39.199 38.460 -0.042 0.000 1.201 45 Y HN 0.459 nan 8.280 nan 0.000 0.483 46 N N 4.788 123.067 118.700 -0.702 0.000 2.589 46 N HA 0.237 4.980 4.740 0.006 0.000 0.232 46 N C 0.349 175.330 175.510 -0.882 0.000 1.015 46 N CA 0.441 53.163 53.050 -0.546 0.000 0.931 46 N CB 1.224 39.539 38.487 -0.286 0.000 1.150 46 N HN 0.910 nan 8.380 nan 0.000 0.512 47 A N 3.196 125.646 122.820 -0.617 0.000 1.978 47 A HA -0.057 4.266 4.320 0.006 0.000 0.220 47 A C 1.903 179.376 177.584 -0.184 0.000 1.170 47 A CA 1.872 53.716 52.037 -0.320 0.000 0.636 47 A CB -0.913 18.077 19.000 -0.017 0.000 0.810 47 A HN 0.654 nan 8.150 nan 0.000 0.448 48 G N 0.881 109.584 108.800 -0.163 0.000 2.552 48 G HA2 -0.292 3.671 3.960 0.006 0.000 0.216 48 G HA3 -0.292 3.671 3.960 0.006 0.000 0.216 48 G C 1.060 175.908 174.900 -0.086 0.000 1.240 48 G CA 1.386 46.431 45.100 -0.092 0.000 0.796 48 G HN 0.694 nan 8.290 nan 0.000 0.568 49 D N -0.769 119.565 120.400 -0.111 0.000 2.339 49 D HA 0.040 4.684 4.640 0.006 0.000 0.217 49 D C 0.929 177.176 176.300 -0.089 0.000 1.050 49 D CA -0.393 53.559 54.000 -0.079 0.000 0.856 49 D CB -0.287 40.479 40.800 -0.056 0.000 0.922 49 D HN 0.403 nan 8.370 nan 0.000 0.518 50 R N -0.425 119.978 120.500 -0.161 0.000 3.332 50 R HA -0.132 4.211 4.340 0.006 0.000 0.263 50 R C -0.548 175.762 176.300 0.016 0.000 1.053 50 R CA 0.862 56.923 56.100 -0.065 0.000 0.705 50 R CB -2.820 27.533 30.300 0.087 0.000 1.166 50 R HN 0.515 nan 8.270 nan 0.000 0.427 51 S N -1.711 113.919 115.700 -0.116 0.000 2.634 51 S HA 0.765 5.238 4.470 0.006 0.000 0.296 51 S C -0.134 174.491 174.600 0.040 0.000 1.104 51 S CA -0.725 57.486 58.200 0.018 0.000 0.920 51 S CB 2.977 66.162 63.200 -0.024 0.000 1.111 51 S HN 0.092 nan 8.310 nan 0.000 0.493 52 T N 1.697 116.337 114.554 0.144 0.000 2.863 52 T HA 0.563 4.917 4.350 0.006 0.000 0.285 52 T C -1.612 173.084 174.700 -0.006 0.000 1.009 52 T CA -0.578 61.547 62.100 0.042 0.000 0.989 52 T CB 1.401 70.218 68.868 -0.086 0.000 1.004 52 T HN 0.622 nan 8.240 nan 0.000 0.455 53 D N 1.255 121.605 120.400 -0.082 0.000 2.193 53 D HA 0.461 5.104 4.640 0.006 0.000 0.244 53 D C -1.022 175.212 176.300 -0.110 0.000 1.064 53 D CA 0.011 54.038 54.000 0.045 0.000 0.845 53 D CB 0.767 41.625 40.800 0.097 0.000 1.148 53 D HN 0.384 nan 8.370 nan 0.000 0.464 54 Y N 0.731 121.126 120.300 0.159 0.000 2.393 54 Y HA 0.533 5.087 4.550 0.007 0.000 0.341 54 Y C 1.184 177.171 175.900 0.145 0.000 0.988 54 Y CA -0.399 57.784 58.100 0.138 0.000 1.078 54 Y CB 2.010 40.546 38.460 0.127 0.000 1.203 54 Y HN 0.610 nan 8.280 nan 0.000 0.453 55 G N 2.046 111.003 108.800 0.261 0.000 2.645 55 G HA2 -0.327 3.636 3.960 0.006 0.000 0.239 55 G HA3 -0.327 3.636 3.960 0.006 0.000 0.239 55 G C 0.753 175.715 174.900 0.103 0.000 1.331 55 G CA 0.096 45.301 45.100 0.174 0.000 0.890 55 G HN 0.889 nan 8.290 nan 0.000 0.572 56 I N -1.019 119.547 120.570 -0.006 0.000 2.335 56 I HA -0.006 4.167 4.170 0.006 0.000 0.251 56 I C 1.985 177.946 176.117 -0.259 0.000 1.129 56 I CA 1.868 63.054 61.300 -0.191 0.000 1.402 56 I CB -0.137 37.631 38.000 -0.386 0.000 1.069 56 I HN 0.375 nan 8.210 nan 0.000 0.424 57 F N 0.505 120.547 119.950 0.152 0.000 2.678 57 F HA 0.232 4.763 4.527 0.007 0.000 0.305 57 F C 0.707 176.751 175.800 0.407 0.000 1.090 57 F CA -0.417 57.725 58.000 0.237 0.000 1.272 57 F CB -0.084 39.078 39.000 0.269 0.000 1.060 57 F HN -0.016 nan 8.300 nan 0.000 0.576 58 Q N 1.016 121.064 119.800 0.413 0.000 2.453 58 Q HA -0.208 4.135 4.340 0.006 0.000 0.330 58 Q C -0.330 175.892 176.000 0.369 0.000 1.417 58 Q CA 0.548 56.558 55.803 0.345 0.000 0.902 58 Q CB -1.845 27.075 28.738 0.305 0.000 1.154 58 Q HN 0.446 nan 8.270 nan 0.000 0.395 59 I N 1.243 122.042 120.570 0.380 0.000 2.416 59 I HA 0.064 4.237 4.170 0.006 0.000 0.288 59 I C 1.318 177.666 176.117 0.384 0.000 1.051 59 I CA 0.048 61.542 61.300 0.324 0.000 1.375 59 I CB 0.574 38.739 38.000 0.276 0.000 1.407 59 I HN 0.187 nan 8.210 nan 0.000 0.516 60 N N 3.896 122.838 118.700 0.403 0.000 2.513 60 N HA -0.020 4.723 4.740 0.006 0.000 0.268 60 N C 1.034 176.741 175.510 0.328 0.000 1.180 60 N CA -0.015 53.251 53.050 0.361 0.000 0.948 60 N CB 1.089 39.777 38.487 0.335 0.000 1.083 60 N HN 0.720 nan 8.380 nan 0.000 0.455 61 S N 3.273 119.135 115.700 0.270 0.000 2.515 61 S HA -0.082 4.391 4.470 0.006 0.000 0.231 61 S C 1.694 176.282 174.600 -0.020 0.000 0.987 61 S CA 0.305 58.614 58.200 0.181 0.000 0.936 61 S CB 0.048 63.428 63.200 0.301 0.000 0.766 61 S HN 0.721 nan 8.310 nan 0.000 0.528 62 R N -0.146 120.254 120.500 -0.166 0.000 2.100 62 R HA 0.072 4.415 4.340 0.006 0.000 0.220 62 R C 1.226 177.093 176.300 -0.723 0.000 1.091 62 R CA 1.194 57.004 56.100 -0.483 0.000 0.986 62 R CB -0.154 29.713 30.300 -0.722 0.000 0.888 62 R HN 0.535 nan 8.270 nan 0.000 0.444 63 Y N -2.646 117.441 120.300 -0.355 0.000 2.558 63 Y HA 0.170 4.723 4.550 0.005 0.000 0.273 63 Y C 1.167 176.523 175.900 -0.906 0.000 1.100 63 Y CA -0.051 57.579 58.100 -0.783 0.000 1.276 63 Y CB 0.042 37.746 38.460 -1.260 0.000 1.196 63 Y HN 0.048 nan 8.280 nan 0.000 0.527 64 W N -0.802 120.543 121.300 0.075 0.000 2.798 64 W HA 0.269 4.932 4.660 0.005 0.000 0.260 64 W C 0.519 177.025 176.519 -0.022 0.000 1.165 64 W CA 0.025 57.379 57.345 0.015 0.000 1.501 64 W CB -0.120 29.356 29.460 0.027 0.000 1.023 64 W HN -0.070 nan 8.180 nan 0.000 0.615 65 c N 0.048 118.756 118.600 0.180 0.000 2.848 65 c HA 0.699 5.272 4.570 0.006 0.000 0.317 65 c C -0.455 173.636 174.090 0.002 0.000 1.260 65 c CA -1.208 55.161 56.329 0.066 0.000 1.656 65 c CB 0.976 43.500 42.510 0.024 0.000 2.174 65 c HN 0.199 nan 8.230 nan 0.000 0.479 66 N N 0.879 119.563 118.700 -0.027 0.000 2.424 66 N HA 0.431 5.174 4.740 0.006 0.000 0.271 66 N C 0.012 175.486 175.510 -0.061 0.000 0.985 66 N CA -0.136 52.896 53.050 -0.031 0.000 0.921 66 N CB 1.089 39.570 38.487 -0.010 0.000 1.149 66 N HN 0.865 nan 8.380 nan 0.000 0.492 67 D N 2.042 122.424 120.400 -0.031 0.000 2.433 67 D HA 0.201 4.845 4.640 0.006 0.000 0.211 67 D C 1.187 177.498 176.300 0.018 0.000 1.114 67 D CA 0.312 54.302 54.000 -0.017 0.000 0.837 67 D CB -0.282 40.552 40.800 0.058 0.000 0.984 67 D HN 0.672 nan 8.370 nan 0.000 0.505 68 G N 1.996 110.803 108.800 0.011 0.000 2.302 68 G HA2 -0.429 3.535 3.960 0.006 0.000 0.263 68 G HA3 -0.429 3.535 3.960 0.006 0.000 0.263 68 G C 0.976 175.887 174.900 0.020 0.000 0.995 68 G CA 0.849 45.956 45.100 0.011 0.000 0.622 68 G HN 0.624 nan 8.290 nan 0.000 0.538 69 K N 0.018 120.441 120.400 0.039 0.000 2.373 69 K HA 0.356 4.679 4.320 0.006 0.000 0.202 69 K C -0.030 176.603 176.600 0.055 0.000 1.025 69 K CA 0.366 56.678 56.287 0.041 0.000 1.115 69 K CB 0.460 32.985 32.500 0.040 0.000 0.858 69 K HN 0.205 nan 8.250 nan 0.000 0.525 70 T N 4.005 118.588 114.554 0.047 0.000 2.744 70 T HA 0.300 4.653 4.350 0.006 0.000 0.291 70 T C -2.625 172.069 174.700 -0.010 0.000 0.957 70 T CA -1.549 60.572 62.100 0.035 0.000 1.002 70 T CB 1.479 70.363 68.868 0.027 0.000 0.919 70 T HN 0.052 nan 8.240 nan 0.000 0.468 71 P HA 0.287 nan 4.420 nan 0.000 0.267 71 P C 0.946 178.204 177.300 -0.070 0.000 1.205 71 P CA 0.377 63.459 63.100 -0.030 0.000 0.765 71 P CB 0.340 32.029 31.700 -0.018 0.000 0.828 72 G N 2.121 110.880 108.800 -0.069 0.000 2.198 72 G HA2 -0.131 3.832 3.960 0.006 0.000 0.260 72 G HA3 -0.131 3.832 3.960 0.006 0.000 0.260 72 G C 0.459 175.266 174.900 -0.155 0.000 1.025 72 G CA -0.048 44.994 45.100 -0.096 0.000 0.769 72 G HN 0.843 nan 8.290 nan 0.000 0.507 73 A N -1.190 121.546 122.820 -0.140 0.000 2.445 73 A HA 0.694 5.018 4.320 0.006 0.000 0.242 73 A C 1.407 178.898 177.584 -0.154 0.000 1.075 73 A CA 0.616 52.545 52.037 -0.179 0.000 0.777 73 A CB 0.912 19.846 19.000 -0.111 0.000 1.013 73 A HN 1.049 nan 8.150 nan 0.000 0.493 74 V N 0.893 120.690 119.914 -0.196 0.000 3.307 74 V HA 0.082 4.205 4.120 0.006 0.000 0.244 74 V C 0.860 176.887 176.094 -0.111 0.000 1.196 74 V CA 0.737 62.950 62.300 -0.145 0.000 1.132 74 V CB -1.200 30.517 31.823 -0.176 0.000 0.875 74 V HN 1.036 nan 8.190 nan 0.000 0.468 75 N N 0.616 119.240 118.700 -0.128 0.000 2.708 75 N HA -0.234 4.510 4.740 0.006 0.000 0.255 75 N C 0.742 176.141 175.510 -0.186 0.000 1.046 75 N CA 0.800 53.802 53.050 -0.080 0.000 0.715 75 N CB -0.952 37.533 38.487 -0.002 0.000 0.895 75 N HN 0.566 nan 8.380 nan 0.000 0.545 76 A N -0.682 122.021 122.820 -0.194 0.000 2.015 76 A HA -0.077 4.246 4.320 0.006 0.000 0.219 76 A C 2.309 179.723 177.584 -0.282 0.000 1.163 76 A CA 1.437 53.337 52.037 -0.229 0.000 0.646 76 A CB -0.333 18.605 19.000 -0.103 0.000 0.806 76 A HN 0.678 nan 8.150 nan 0.000 0.448 77 c N -1.611 116.967 118.600 -0.035 0.000 2.618 77 c HA 0.214 4.787 4.570 0.006 0.000 0.264 77 c C 0.641 174.709 174.090 -0.036 0.000 1.334 77 c CA 0.161 56.489 56.329 -0.002 0.000 1.731 77 c CB -1.972 40.609 42.510 0.118 0.000 1.852 77 c HN 0.811 nan 8.230 nan 0.000 0.566 78 H N -0.869 118.255 119.070 0.091 0.000 2.677 78 H HA -0.147 4.413 4.556 0.006 0.000 0.321 78 H C -0.326 175.025 175.328 0.039 0.000 1.171 78 H CA 0.248 56.326 56.048 0.051 0.000 1.139 78 H CB -1.597 28.191 29.762 0.042 0.000 1.515 78 H HN 0.460 nan 8.280 nan 0.000 0.423 79 L N -0.053 121.230 121.223 0.100 0.000 2.371 79 L HA 0.463 4.806 4.340 0.006 0.000 0.262 79 L C 0.275 177.157 176.870 0.019 0.000 1.006 79 L CA -0.921 53.954 54.840 0.059 0.000 0.818 79 L CB 2.195 44.285 42.059 0.050 0.000 1.354 79 L HN 0.231 nan 8.230 nan 0.000 0.415 80 S N -0.197 115.499 115.700 -0.006 0.000 2.545 80 S HA 0.093 4.566 4.470 0.006 0.000 0.275 80 S C 1.071 175.605 174.600 -0.110 0.000 1.299 80 S CA -0.719 57.452 58.200 -0.047 0.000 1.048 80 S CB 1.040 64.219 63.200 -0.035 0.000 0.938 80 S HN 0.725 nan 8.310 nan 0.000 0.496 81 c N 3.605 122.070 118.600 -0.225 0.000 2.409 81 c HA -0.073 4.500 4.570 0.006 0.000 0.284 81 c C 2.942 176.788 174.090 -0.405 0.000 1.354 81 c CA 1.123 57.163 56.329 -0.482 0.000 1.787 81 c CB -2.022 39.834 42.510 -1.090 0.000 1.900 81 c HN 1.017 nan 8.230 nan 0.000 0.520 82 S N 1.817 117.385 115.700 -0.220 0.000 2.399 82 S HA -0.089 4.384 4.470 0.006 0.000 0.231 82 S C 1.950 176.531 174.600 -0.031 0.000 1.022 82 S CA 1.252 59.400 58.200 -0.086 0.000 0.983 82 S CB -0.505 62.671 63.200 -0.040 0.000 0.803 82 S HN 0.646 nan 8.310 nan 0.000 0.480 83 A N 1.633 124.433 122.820 -0.033 0.000 2.070 83 A HA 0.218 4.541 4.320 0.006 0.000 0.220 83 A C 2.011 179.612 177.584 0.028 0.000 1.159 83 A CA 0.978 53.017 52.037 0.003 0.000 0.656 83 A CB -0.706 18.298 19.000 0.006 0.000 0.800 83 A HN 0.593 nan 8.150 nan 0.000 0.453 84 L N -0.895 120.344 121.223 0.026 0.000 2.627 84 L HA 0.201 4.544 4.340 0.006 0.000 0.232 84 L C 1.016 177.961 176.870 0.124 0.000 1.150 84 L CA 0.020 54.913 54.840 0.089 0.000 0.917 84 L CB -0.019 42.113 42.059 0.122 0.000 1.104 84 L HN 0.312 nan 8.230 nan 0.000 0.445 85 L N -0.997 120.284 121.223 0.098 0.000 2.906 85 L HA 0.203 4.546 4.340 0.006 0.000 0.255 85 L C 0.640 177.557 176.870 0.078 0.000 1.166 85 L CA -0.125 54.784 54.840 0.115 0.000 0.977 85 L CB 0.337 42.479 42.059 0.138 0.000 1.313 85 L HN 0.306 nan 8.230 nan 0.000 0.549 86 Q N 0.059 119.898 119.800 0.064 0.000 2.443 86 Q HA 0.013 4.356 4.340 0.006 0.000 0.232 86 Q C 0.122 176.155 176.000 0.056 0.000 1.026 86 Q CA -0.371 55.461 55.803 0.049 0.000 0.924 86 Q CB 1.101 29.864 28.738 0.042 0.000 1.256 86 Q HN 0.008 nan 8.270 nan 0.000 0.519 87 D N 0.121 120.539 120.400 0.030 0.000 2.194 87 D HA -0.085 4.558 4.640 0.006 0.000 0.204 87 D C 0.135 176.469 176.300 0.057 0.000 0.964 87 D CA 0.848 54.853 54.000 0.008 0.000 0.846 87 D CB 0.061 40.833 40.800 -0.047 0.000 0.962 87 D HN 0.367 nan 8.370 nan 0.000 0.490 88 N N 1.258 119.992 118.700 0.057 0.000 2.458 88 N HA 0.035 4.779 4.740 0.006 0.000 0.270 88 N C 0.803 176.369 175.510 0.094 0.000 1.102 88 N CA -0.102 52.995 53.050 0.079 0.000 0.967 88 N CB 1.013 39.526 38.487 0.043 0.000 1.078 88 N HN 0.092 nan 8.380 nan 0.000 0.471 89 I N 1.413 122.054 120.570 0.118 0.000 3.861 89 I HA 0.241 4.415 4.170 0.006 0.000 0.329 89 I C 1.449 177.588 176.117 0.038 0.000 1.321 89 I CA -0.346 60.998 61.300 0.074 0.000 1.126 89 I CB 0.136 38.148 38.000 0.019 0.000 1.018 89 I HN 0.341 nan 8.210 nan 0.000 0.407 90 A N 1.906 124.741 122.820 0.025 0.000 1.883 90 A HA -0.217 4.106 4.320 0.006 0.000 0.217 90 A C 1.910 179.489 177.584 -0.008 0.000 1.186 90 A CA 2.283 54.316 52.037 -0.006 0.000 0.624 90 A CB -0.624 18.373 19.000 -0.005 0.000 0.822 90 A HN 0.493 nan 8.150 nan 0.000 0.444 91 D N -0.087 120.322 120.400 0.014 0.000 2.144 91 D HA -0.044 4.599 4.640 0.006 0.000 0.199 91 D C 2.230 178.548 176.300 0.031 0.000 0.984 91 D CA 1.461 55.472 54.000 0.018 0.000 0.834 91 D CB -0.455 40.363 40.800 0.029 0.000 0.955 91 D HN 0.433 nan 8.370 nan 0.000 0.465 92 A N 0.566 123.430 122.820 0.072 0.000 1.902 92 A HA -0.143 4.180 4.320 0.006 0.000 0.217 92 A C 2.541 180.190 177.584 0.108 0.000 1.181 92 A CA 1.223 53.355 52.037 0.159 0.000 0.623 92 A CB -0.741 18.396 19.000 0.227 0.000 0.818 92 A HN 0.151 nan 8.150 nan 0.000 0.443 93 V N -0.283 119.645 119.914 0.024 0.000 2.358 93 V HA -0.213 3.910 4.120 0.006 0.000 0.246 93 V C 3.064 178.990 176.094 -0.280 0.000 1.047 93 V CA 1.869 64.057 62.300 -0.187 0.000 1.035 93 V CB -1.118 30.590 31.823 -0.191 0.000 0.658 93 V HN 0.620 nan 8.190 nan 0.000 0.452 94 A N -1.199 121.519 122.820 -0.170 0.000 1.902 94 A HA -0.300 4.023 4.320 0.006 0.000 0.217 94 A C 2.415 179.912 177.584 -0.145 0.000 1.181 94 A CA 2.194 54.136 52.037 -0.158 0.000 0.623 94 A CB -1.191 17.762 19.000 -0.079 0.000 0.818 94 A HN 0.610 nan 8.150 nan 0.000 0.443 95 c N -0.842 117.699 118.600 -0.099 0.000 2.446 95 c HA 0.168 4.741 4.570 0.006 0.000 0.277 95 c C 3.171 177.143 174.090 -0.198 0.000 1.275 95 c CA 1.045 57.319 56.329 -0.091 0.000 1.727 95 c CB -1.316 41.190 42.510 -0.008 0.000 2.010 95 c HN 0.678 nan 8.230 nan 0.000 0.486 96 A N 0.246 122.931 122.820 -0.226 0.000 1.940 96 A HA -0.195 4.129 4.320 0.006 0.000 0.219 96 A C 2.206 179.663 177.584 -0.212 0.000 1.176 96 A CA 1.854 53.737 52.037 -0.257 0.000 0.631 96 A CB -0.563 17.981 19.000 -0.759 0.000 0.814 96 A HN 0.772 nan 8.150 nan 0.000 0.446 97 K N -1.027 119.167 120.400 -0.344 0.000 2.097 97 K HA -0.135 4.189 4.320 0.006 0.000 0.205 97 K C 2.298 178.876 176.600 -0.037 0.000 1.050 97 K CA 1.346 57.456 56.287 -0.294 0.000 0.938 97 K CB -0.105 32.018 32.500 -0.629 0.000 0.718 97 K HN 0.341 nan 8.250 nan 0.000 0.442 98 R N 1.397 121.829 120.500 -0.113 0.000 2.092 98 R HA -0.080 4.264 4.340 0.006 0.000 0.231 98 R C 1.819 177.986 176.300 -0.223 0.000 1.119 98 R CA 1.287 57.341 56.100 -0.076 0.000 0.970 98 R CB -0.776 29.498 30.300 -0.043 0.000 0.864 98 R HN -0.055 nan 8.270 nan 0.000 0.440 99 V N 0.870 120.462 119.914 -0.536 0.000 2.255 99 V HA -0.260 3.864 4.120 0.006 0.000 0.247 99 V C 2.342 178.238 176.094 -0.330 0.000 1.051 99 V CA 1.962 63.701 62.300 -0.935 0.000 1.018 99 V CB -0.778 30.326 31.823 -1.198 0.000 0.641 99 V HN 0.448 nan 8.190 nan 0.000 0.445 100 V N -1.095 118.802 119.914 -0.028 0.000 3.026 100 V HA -0.153 3.970 4.120 0.006 0.000 0.265 100 V C 2.155 178.291 176.094 0.069 0.000 1.121 100 V CA 1.625 63.990 62.300 0.109 0.000 1.142 100 V CB -1.107 30.895 31.823 0.298 0.000 0.730 100 V HN 0.467 nan 8.190 nan 0.000 0.503 101 R N 0.267 120.806 120.500 0.065 0.000 2.299 101 R HA 0.138 4.481 4.340 0.006 0.000 0.197 101 R C 0.254 176.590 176.300 0.061 0.000 0.971 101 R CA 0.281 56.421 56.100 0.066 0.000 1.030 101 R CB -0.125 30.229 30.300 0.091 0.000 0.932 101 R HN 0.533 nan 8.270 nan 0.000 0.477 102 D N -0.067 120.375 120.400 0.069 0.000 2.354 102 D HA 0.105 4.748 4.640 0.006 0.000 0.247 102 D C -1.457 174.867 176.300 0.040 0.000 1.138 102 D CA -2.014 52.042 54.000 0.092 0.000 0.958 102 D CB 0.876 41.793 40.800 0.195 0.000 1.144 102 D HN -0.279 nan 8.370 nan 0.000 0.458 103 P HA -0.238 nan 4.420 nan 0.000 0.218 103 P C 1.033 178.333 177.300 -0.001 0.000 1.165 103 P CA 1.945 65.050 63.100 0.007 0.000 0.922 103 P CB 0.005 31.705 31.700 0.000 0.000 0.794 104 Q N -0.938 118.859 119.800 -0.004 0.000 2.436 104 Q HA 0.069 4.412 4.340 0.006 0.000 0.209 104 Q C 1.314 177.307 176.000 -0.012 0.000 0.965 104 Q CA 0.869 56.668 55.803 -0.006 0.000 0.910 104 Q CB -0.743 27.989 28.738 -0.009 0.000 0.980 104 Q HN 0.176 nan 8.270 nan 0.000 0.491 105 G N 2.187 110.976 108.800 -0.018 0.000 2.574 105 G HA2 -0.401 3.563 3.960 0.006 0.000 0.286 105 G HA3 -0.401 3.563 3.960 0.006 0.000 0.286 105 G C 0.414 175.306 174.900 -0.014 0.000 1.212 105 G CA 0.240 45.323 45.100 -0.028 0.000 0.979 105 G HN 0.481 nan 8.290 nan 0.000 0.557 106 I N 1.330 121.846 120.570 -0.090 0.000 2.916 106 I HA 0.000 4.173 4.170 0.006 0.000 0.267 106 I C 2.536 178.706 176.117 0.089 0.000 1.263 106 I CA 1.169 62.425 61.300 -0.074 0.000 1.471 106 I CB -0.133 37.416 38.000 -0.751 0.000 1.089 106 I HN 0.443 nan 8.210 nan 0.000 0.468 107 R N 0.514 121.054 120.500 0.067 0.000 2.339 107 R HA 0.031 4.374 4.340 0.006 0.000 0.199 107 R C 2.089 178.470 176.300 0.136 0.000 1.018 107 R CA 0.836 57.046 56.100 0.183 0.000 1.036 107 R CB -0.397 29.985 30.300 0.137 0.000 0.899 107 R HN 0.357 nan 8.270 nan 0.000 0.473 108 A N 0.043 122.887 122.820 0.040 0.000 2.066 108 A HA -0.076 4.248 4.320 0.006 0.000 0.218 108 A C 0.144 177.650 177.584 -0.129 0.000 1.157 108 A CA 0.407 52.358 52.037 -0.144 0.000 0.670 108 A CB -0.088 18.647 19.000 -0.441 0.000 0.804 108 A HN 0.269 nan 8.150 nan 0.000 0.453 109 W N 0.359 121.714 121.300 0.092 0.000 2.308 109 W HA 0.357 5.020 4.660 0.005 0.000 0.311 109 W C 0.718 177.342 176.519 0.175 0.000 1.088 109 W CA -0.853 56.579 57.345 0.144 0.000 1.309 109 W CB 1.054 30.611 29.460 0.161 0.000 1.229 109 W HN -0.020 nan 8.180 nan 0.000 0.427 110 V N 3.942 124.045 119.914 0.315 0.000 2.324 110 V HA -0.366 3.757 4.120 0.006 0.000 0.250 110 V C 2.312 178.539 176.094 0.221 0.000 1.060 110 V CA 2.786 65.217 62.300 0.217 0.000 1.042 110 V CB -1.042 30.873 31.823 0.153 0.000 0.650 110 V HN 0.716 nan 8.190 nan 0.000 0.450 111 A N -1.417 121.572 122.820 0.281 0.000 1.933 111 A HA -0.274 4.049 4.320 0.006 0.000 0.218 111 A C 1.935 179.644 177.584 0.209 0.000 1.175 111 A CA 1.867 54.043 52.037 0.232 0.000 0.628 111 A CB -0.832 18.350 19.000 0.303 0.000 0.814 111 A HN 0.742 nan 8.150 nan 0.000 0.444 112 W N 0.896 122.275 121.300 0.132 0.000 2.381 112 W HA -0.131 4.532 4.660 0.006 0.000 0.301 112 W C 2.362 178.900 176.519 0.031 0.000 1.205 112 W CA 1.784 59.162 57.345 0.055 0.000 1.285 112 W CB -0.090 29.385 29.460 0.026 0.000 1.133 112 W HN 0.251 nan 8.180 nan 0.000 0.521 113 R N -0.179 120.420 120.500 0.164 0.000 2.081 113 R HA -0.161 4.183 4.340 0.006 0.000 0.235 113 R C 1.661 177.874 176.300 -0.146 0.000 1.131 113 R CA 1.620 57.715 56.100 -0.008 0.000 0.960 113 R CB -0.812 29.554 30.300 0.110 0.000 0.856 113 R HN 0.269 nan 8.270 nan 0.000 0.436 114 N N 0.199 118.837 118.700 -0.105 0.000 2.368 114 N HA -0.021 4.722 4.740 0.006 0.000 0.176 114 N C 1.405 176.770 175.510 -0.242 0.000 1.021 114 N CA 0.903 53.865 53.050 -0.147 0.000 0.888 114 N CB 0.146 38.573 38.487 -0.099 0.000 0.995 114 N HN 0.209 nan 8.380 nan 0.000 0.437 115 R N -1.123 119.202 120.500 -0.291 0.000 2.394 115 R HA 0.307 4.651 4.340 0.006 0.000 0.220 115 R C 1.102 177.214 176.300 -0.313 0.000 0.887 115 R CA 0.055 55.920 56.100 -0.392 0.000 1.034 115 R CB 0.505 30.361 30.300 -0.740 0.000 1.179 115 R HN 0.143 nan 8.270 nan 0.000 0.561 116 c N -0.138 118.208 118.600 -0.422 0.000 2.563 116 c HA 0.138 4.712 4.570 0.006 0.000 0.346 116 c C 1.140 174.754 174.090 -0.793 0.000 1.334 116 c CA -0.407 55.611 56.329 -0.517 0.000 1.938 116 c CB -0.113 42.065 42.510 -0.553 0.000 2.445 116 c HN 0.398 nan 8.230 nan 0.000 0.541 117 Q N 1.908 120.936 119.800 -1.287 0.000 2.333 117 Q HA -0.005 4.338 4.340 0.006 0.000 0.299 117 Q C -0.102 175.604 176.000 -0.489 0.000 1.067 117 Q CA 0.826 55.919 55.803 -1.182 0.000 0.943 117 Q CB -0.038 28.067 28.738 -1.055 0.000 1.233 117 Q HN 0.640 nan 8.270 nan 0.000 0.401 118 N N 1.218 119.749 118.700 -0.283 0.000 2.716 118 N HA -0.283 4.460 4.740 0.006 0.000 0.250 118 N C -0.960 174.479 175.510 -0.118 0.000 1.033 118 N CA 1.030 53.999 53.050 -0.134 0.000 0.727 118 N CB -0.626 37.794 38.487 -0.112 0.000 0.950 118 N HN 0.549 nan 8.380 nan 0.000 0.541 119 R N 0.247 120.681 120.500 -0.110 0.000 2.740 119 R HA 0.333 4.677 4.340 0.006 0.000 0.273 119 R C -1.739 174.564 176.300 0.006 0.000 0.998 119 R CA -0.822 55.242 56.100 -0.060 0.000 0.900 119 R CB 1.256 31.503 30.300 -0.087 0.000 1.223 119 R HN 0.030 nan 8.270 nan 0.000 0.466 120 D N 2.406 122.823 120.400 0.029 0.000 2.325 120 D HA 0.104 4.748 4.640 0.006 0.000 0.251 120 D C 0.530 176.899 176.300 0.115 0.000 1.196 120 D CA -0.142 53.892 54.000 0.057 0.000 0.866 120 D CB 1.513 42.333 40.800 0.033 0.000 1.101 120 D HN 0.328 nan 8.370 nan 0.000 0.476 121 V N 1.815 121.834 119.914 0.175 0.000 3.319 121 V HA 0.280 4.403 4.120 0.006 0.000 0.317 121 V C 1.740 178.015 176.094 0.303 0.000 1.411 121 V CA -0.282 62.229 62.300 0.352 0.000 1.112 121 V CB -0.251 31.819 31.823 0.411 0.000 1.031 121 V HN 0.384 nan 8.190 nan 0.000 0.448 122 R N 1.852 122.437 120.500 0.142 0.000 2.127 122 R HA -0.208 4.135 4.340 0.006 0.000 0.238 122 R C 2.307 178.636 176.300 0.048 0.000 1.134 122 R CA 2.059 58.217 56.100 0.097 0.000 0.975 122 R CB -0.298 30.035 30.300 0.055 0.000 0.865 122 R HN 0.897 nan 8.270 nan 0.000 0.447 123 Q N -0.357 119.412 119.800 -0.052 0.000 2.368 123 Q HA -0.185 4.158 4.340 0.006 0.000 0.210 123 Q C 0.890 176.767 176.000 -0.206 0.000 0.982 123 Q CA 1.475 57.181 55.803 -0.162 0.000 0.884 123 Q CB -0.261 28.316 28.738 -0.270 0.000 0.933 123 Q HN 0.417 nan 8.270 nan 0.000 0.460 124 Y N 0.642 120.988 120.300 0.076 0.000 2.457 124 Y HA -0.031 4.521 4.550 0.005 0.000 0.292 124 Y C 2.144 178.076 175.900 0.053 0.000 1.125 124 Y CA 1.010 59.160 58.100 0.083 0.000 1.254 124 Y CB 0.521 39.049 38.460 0.113 0.000 1.012 124 Y HN 0.259 nan 8.280 nan 0.000 0.555 125 V N -3.869 116.139 119.914 0.156 0.000 3.556 125 V HA 0.192 4.316 4.120 0.006 0.000 0.287 125 V C 0.382 176.507 176.094 0.052 0.000 1.422 125 V CA -0.372 61.986 62.300 0.096 0.000 1.038 125 V CB -0.300 31.582 31.823 0.099 0.000 0.850 125 V HN 0.034 nan 8.190 nan 0.000 0.437 126 Q N 1.856 121.679 119.800 0.037 0.000 2.255 126 Q HA 0.409 4.752 4.340 0.006 0.000 0.280 126 Q C 1.277 177.285 176.000 0.012 0.000 1.068 126 Q CA 1.131 56.946 55.803 0.019 0.000 0.911 126 Q CB 0.619 29.361 28.738 0.008 0.000 1.157 126 Q HN 0.898 nan 8.270 nan 0.000 0.380 127 G N 1.713 110.520 108.800 0.012 0.000 2.176 127 G HA2 -0.267 3.697 3.960 0.006 0.000 0.232 127 G HA3 -0.267 3.697 3.960 0.006 0.000 0.232 127 G C 0.629 175.534 174.900 0.008 0.000 0.986 127 G CA -0.006 45.099 45.100 0.008 0.000 0.643 127 G HN 0.693 nan 8.290 nan 0.000 0.522 128 c N 0.796 119.403 118.600 0.011 0.000 2.594 128 c HA 0.540 5.114 4.570 0.006 0.000 0.265 128 c C 2.267 176.361 174.090 0.006 0.000 1.351 128 c CA 0.756 57.089 56.329 0.007 0.000 1.744 128 c CB -0.860 41.653 42.510 0.006 0.000 1.890 128 c HN 2.113 nan 8.230 nan 0.000 0.551 129 G N 1.318 110.124 108.800 0.010 0.000 2.225 129 G HA2 -0.114 3.849 3.960 0.006 0.000 0.264 129 G HA3 -0.114 3.849 3.960 0.006 0.000 0.264 129 G C -0.099 174.807 174.900 0.010 0.000 1.060 129 G CA 0.569 45.674 45.100 0.009 0.000 0.833 129 G HN 1.012 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.923 119.914 0.015 0.000 2.409 130 V HA 0.000 4.123 4.120 0.006 0.000 0.244 130 V CA 0.000 62.310 62.300 0.017 0.000 1.235 130 V CB 0.000 31.833 31.823 0.017 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556