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 2o01_1_H DATA FIRST_RESID 21 DATA SEQUENCE WDVYGSDAPS PYNSLQSKFF ETFAAPFTKR GLLLKFLILG GGSLLTYVSA DATA SEQUENCE NAPQDVLPIT RGPQQPPKLG PRGKI 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 21 W HA 0.000 nan 4.660 nan 0.000 0.000 21 W C 0.000 176.477 176.519 -0.070 0.000 0.000 21 W CA 0.000 57.331 57.345 -0.023 0.000 0.000 21 W CB 0.000 29.453 29.460 -0.012 0.000 0.000 22 D N 3.519 123.568 120.400 -0.585 0.000 2.389 22 D HA 0.164 4.804 4.640 0.000 0.000 0.263 22 D C 1.346 177.241 176.300 -0.674 0.000 1.255 22 D CA 0.752 54.325 54.000 -0.712 0.000 0.914 22 D CB 1.337 41.952 40.800 -0.308 0.000 1.116 22 D HN 0.073 nan 8.370 nan 0.000 0.502 23 V N 2.681 122.053 119.914 -0.903 0.000 3.224 23 V HA -0.091 4.029 4.120 0.000 0.000 0.295 23 V C 0.053 175.488 176.094 -1.099 0.000 1.187 23 V CA -0.047 61.510 62.300 -1.239 0.000 1.301 23 V CB -2.175 29.207 31.823 -0.734 0.000 1.018 23 V HN 0.557 nan 8.190 nan 0.000 0.432 24 Y N -0.404 119.798 120.300 -0.163 0.000 2.910 24 Y HA -0.199 4.351 4.550 0.000 0.000 0.465 24 Y C 1.623 177.466 175.900 -0.096 0.000 1.208 24 Y CA 0.488 58.526 58.100 -0.103 0.000 2.471 24 Y CB -2.295 36.122 38.460 -0.072 0.000 1.242 24 Y HN 0.468 nan 8.280 nan 0.000 0.634 25 G N -0.401 108.450 108.800 0.085 0.000 3.411 25 G HA2 0.371 4.331 3.960 0.000 0.000 0.186 25 G HA3 0.371 4.331 3.960 0.000 0.000 0.186 25 G C 0.012 174.972 174.900 0.100 0.000 1.766 25 G CA 0.231 45.421 45.100 0.150 0.000 0.971 25 G HN 0.880 nan 8.290 nan 0.000 0.590 26 S N 0.693 116.421 115.700 0.047 0.000 2.593 26 S HA 0.066 4.536 4.470 0.000 0.000 0.300 26 S C 1.108 175.725 174.600 0.028 0.000 1.267 26 S CA 0.506 58.724 58.200 0.030 0.000 1.065 26 S CB -0.493 62.717 63.200 0.016 0.000 0.807 26 S HN 0.414 nan 8.310 nan 0.000 0.499 27 D N 3.070 123.477 120.400 0.012 0.000 3.088 27 D HA -0.314 4.326 4.640 0.000 0.000 0.553 27 D C 0.710 177.014 176.300 0.007 0.000 0.552 27 D CA 2.412 56.414 54.000 0.004 0.000 1.445 27 D CB -1.234 39.563 40.800 -0.005 0.000 0.247 27 D HN 0.893 nan 8.370 nan 0.000 0.213 28 A N 2.140 124.967 122.820 0.012 0.000 2.981 28 A HA 0.353 4.673 4.320 0.000 0.000 0.280 28 A C -2.050 175.544 177.584 0.017 0.000 1.743 28 A CA -0.782 51.262 52.037 0.013 0.000 1.430 28 A CB -0.172 18.838 19.000 0.017 0.000 1.085 28 A HN 0.130 nan 8.150 nan 0.000 0.597 29 P HA 0.257 nan 4.420 nan 0.000 0.274 29 P C -0.164 177.147 177.300 0.017 0.000 1.470 29 P CA 0.329 63.436 63.100 0.012 0.000 1.001 29 P CB 0.387 32.092 31.700 0.007 0.000 1.332 30 S N 4.071 119.781 115.700 0.017 0.000 3.152 30 S HA -0.076 4.394 4.470 0.000 0.000 0.857 30 S C -2.225 172.401 174.600 0.043 0.000 1.044 30 S CA -0.875 57.337 58.200 0.020 0.000 1.231 30 S CB -1.346 61.862 63.200 0.012 0.000 0.871 30 S HN 0.478 nan 8.310 nan 0.000 0.252 31 P HA -0.130 nan 4.420 nan 0.000 0.262 31 P C -0.441 176.927 177.300 0.113 0.000 1.126 31 P CA 0.531 63.665 63.100 0.057 0.000 0.755 31 P CB -0.085 31.627 31.700 0.020 0.000 0.716 32 Y N 4.588 124.888 120.300 0.000 0.000 2.697 32 Y HA 0.022 4.572 4.550 0.000 0.000 0.349 32 Y C 0.886 176.788 175.900 0.002 0.000 1.120 32 Y CA -1.167 56.934 58.100 0.002 0.000 1.468 32 Y CB -0.976 37.487 38.460 0.005 0.000 1.182 32 Y HN 0.387 nan 8.280 nan 0.000 0.525 33 N N 3.772 122.657 118.700 0.308 0.000 2.189 33 N HA -0.120 4.620 4.740 0.000 0.000 0.243 33 N C -0.031 175.445 175.510 -0.056 0.000 1.235 33 N CA 0.679 53.784 53.050 0.091 0.000 0.843 33 N CB 0.447 39.006 38.487 0.119 0.000 1.089 33 N HN 0.882 nan 8.380 nan 0.000 0.454 34 S N 2.118 117.790 115.700 -0.046 0.000 2.574 34 S HA -0.180 4.290 4.470 0.000 0.000 0.302 34 S C 0.470 175.019 174.600 -0.085 0.000 1.270 34 S CA -0.516 57.643 58.200 -0.068 0.000 1.040 34 S CB 0.339 63.513 63.200 -0.043 0.000 0.767 34 S HN 0.503 nan 8.310 nan 0.000 0.494 35 L N 2.256 123.427 121.223 -0.086 0.000 2.827 35 L HA 0.065 4.405 4.340 0.000 0.000 0.293 35 L C 0.885 177.743 176.870 -0.021 0.000 1.156 35 L CA 1.365 56.168 54.840 -0.063 0.000 1.145 35 L CB -1.255 40.776 42.059 -0.046 0.000 1.474 35 L HN 0.836 nan 8.230 nan 0.000 0.442 36 Q N 0.791 120.587 119.800 -0.007 0.000 2.155 36 Q HA 0.110 4.450 4.340 0.000 0.000 0.278 36 Q C 0.712 176.753 176.000 0.069 0.000 0.851 36 Q CA 0.270 56.091 55.803 0.031 0.000 1.052 36 Q CB 0.643 29.382 28.738 0.001 0.000 1.307 36 Q HN 0.765 nan 8.270 nan 0.000 0.403 37 S N -0.513 115.228 115.700 0.068 0.000 2.671 37 S HA 0.248 4.719 4.470 0.000 0.000 0.220 37 S C 0.423 175.086 174.600 0.106 0.000 0.951 37 S CA -0.192 58.059 58.200 0.084 0.000 0.932 37 S CB 0.284 63.522 63.200 0.063 0.000 0.777 37 S HN 0.032 nan 8.310 nan 0.000 0.508 38 K N 0.056 120.551 120.400 0.159 0.000 2.513 38 K HA 0.500 4.820 4.320 0.000 0.000 0.251 38 K C -0.777 176.081 176.600 0.430 0.000 0.939 38 K CA -0.835 55.578 56.287 0.209 0.000 0.793 38 K CB 1.637 34.236 32.500 0.165 0.000 1.241 38 K HN 0.064 nan 8.250 nan 0.000 0.431 39 F N 0.671 120.808 119.950 0.311 0.000 2.300 39 F HA -0.262 4.265 4.527 0.000 0.000 0.598 39 F C -0.097 175.812 175.800 0.182 0.000 0.502 39 F CA 0.879 59.123 58.000 0.406 0.000 1.483 39 F CB -0.884 38.315 39.000 0.331 0.000 2.250 39 F HN 0.512 nan 8.300 nan 0.000 0.255 40 F N 1.675 121.791 119.950 0.276 0.000 2.654 40 F HA 0.435 4.962 4.527 0.000 0.000 0.303 40 F C 0.345 176.114 175.800 -0.051 0.000 1.099 40 F CA 0.460 58.546 58.000 0.144 0.000 1.270 40 F CB 0.428 39.505 39.000 0.128 0.000 1.024 40 F HN -0.109 nan 8.300 nan 0.000 0.548 41 E N 0.547 120.718 120.200 -0.048 0.000 2.663 41 E HA -0.195 4.155 4.350 0.000 0.000 0.190 41 E C -0.018 176.560 176.600 -0.037 0.000 1.367 41 E CA 0.583 56.999 56.400 0.027 0.000 0.699 41 E CB -1.741 28.032 29.700 0.121 0.000 1.132 41 E HN 0.179 nan 8.360 nan 0.000 0.402 42 T N 1.839 116.211 114.554 -0.302 0.000 3.670 42 T HA 0.420 4.770 4.350 0.000 0.000 0.238 42 T C -1.147 173.443 174.700 -0.182 0.000 0.793 42 T CA -0.242 61.747 62.100 -0.185 0.000 1.523 42 T CB -0.531 68.347 68.868 0.017 0.000 0.854 42 T HN 0.350 nan 8.240 nan 0.000 0.591 43 F N 0.421 120.251 119.950 -0.200 0.000 2.228 43 F HA -0.104 4.423 4.527 0.000 0.000 0.484 43 F C 0.996 176.556 175.800 -0.399 0.000 1.239 43 F CA 0.041 57.813 58.000 -0.380 0.000 1.558 43 F CB -2.015 36.639 39.000 -0.575 0.000 2.443 43 F HN 0.517 nan 8.300 nan 0.000 0.741 44 A N 1.085 123.797 122.820 -0.181 0.000 1.835 44 A HA 0.672 4.992 4.320 0.000 0.000 0.213 44 A C 1.126 178.724 177.584 0.023 0.000 1.210 44 A CA 1.474 53.452 52.037 -0.099 0.000 0.605 44 A CB 0.042 18.977 19.000 -0.108 0.000 0.860 44 A HN 2.003 nan 8.150 nan 0.000 0.447 45 A N -1.152 121.695 122.820 0.045 0.000 2.491 45 A HA 0.594 4.914 4.320 0.000 0.000 0.293 45 A C -3.128 174.533 177.584 0.128 0.000 1.047 45 A CA -1.170 50.839 52.037 -0.047 0.000 0.735 45 A CB 0.260 18.981 19.000 -0.464 0.000 1.281 45 A HN 0.081 nan 8.150 nan 0.000 0.398 46 P HA 0.390 nan 4.420 nan 0.000 0.256 46 P C -0.594 176.862 177.300 0.260 0.000 1.173 46 P CA 1.173 64.364 63.100 0.150 0.000 0.768 46 P CB -0.295 31.463 31.700 0.098 0.000 0.758 47 F N 0.717 120.674 119.950 0.012 0.000 3.457 47 F HA 0.166 4.693 4.527 0.000 0.000 0.325 47 F C 0.965 176.751 175.800 -0.023 0.000 1.011 47 F CA 0.437 58.438 58.000 0.002 0.000 0.819 47 F CB 0.237 39.240 39.000 0.005 0.000 1.712 47 F HN 0.481 nan 8.300 nan 0.000 0.438 48 T N 0.015 114.321 114.554 -0.414 0.000 13.302 48 T HA -0.276 4.074 4.350 0.000 0.000 0.419 48 T C 0.190 174.776 174.700 -0.191 0.000 1.442 48 T CA 1.464 63.357 62.100 -0.344 0.000 2.360 48 T CB -1.435 67.307 68.868 -0.210 0.000 2.805 48 T HN 1.373 nan 8.240 nan 0.000 0.605 49 K N 1.694 122.030 120.400 -0.106 0.000 4.594 49 K HA -0.106 4.215 4.320 0.000 0.000 0.887 49 K C 0.416 176.979 176.600 -0.062 0.000 2.502 49 K CA 2.084 58.344 56.287 -0.045 0.000 1.440 49 K CB -0.705 31.806 32.500 0.018 0.000 2.620 49 K HN 1.945 nan 8.250 nan 0.000 0.217 50 R N -1.993 118.490 120.500 -0.028 0.000 3.460 50 R HA -0.249 4.091 4.340 0.000 0.000 0.622 50 R C 1.091 177.365 176.300 -0.043 0.000 0.241 50 R CA 2.749 58.835 56.100 -0.024 0.000 1.913 50 R CB -1.756 28.534 30.300 -0.017 0.000 0.884 50 R HN 2.016 nan 8.270 nan 0.000 0.616 51 G N -0.159 108.627 108.800 -0.023 0.000 4.608 51 G HA2 -0.421 3.539 3.960 0.000 0.000 0.352 51 G HA3 -0.421 3.539 3.960 0.000 0.000 0.352 51 G C 0.741 175.625 174.900 -0.027 0.000 1.395 51 G CA 1.443 46.528 45.100 -0.025 0.000 1.148 51 G HN 0.777 nan 8.290 nan 0.000 0.804 52 L N 0.091 121.272 121.223 -0.069 0.000 2.584 52 L HA 0.449 4.789 4.340 0.000 0.000 0.153 52 L C 1.719 178.494 176.870 -0.158 0.000 1.336 52 L CA -0.417 54.354 54.840 -0.114 0.000 2.295 52 L CB -0.732 41.208 42.059 -0.197 0.000 2.581 52 L HN 0.367 nan 8.230 nan 0.000 0.640 53 L N 2.277 123.224 121.223 -0.460 0.000 3.677 53 L HA -0.212 4.128 4.340 0.000 0.000 0.321 53 L C 0.416 177.231 176.870 -0.093 0.000 0.979 53 L CA 0.280 54.818 54.840 -0.503 0.000 1.067 53 L CB -0.210 41.507 42.059 -0.569 0.000 1.664 53 L HN 0.438 nan 8.230 nan 0.000 0.412 54 L N 2.282 123.548 121.223 0.072 0.000 2.376 54 L HA 0.059 4.399 4.340 0.000 0.000 0.153 54 L C 1.811 178.772 176.870 0.152 0.000 1.272 54 L CA 0.908 55.803 54.840 0.091 0.000 1.005 54 L CB -0.849 41.242 42.059 0.053 0.000 2.027 54 L HN 0.514 nan 8.230 nan 0.000 0.495 55 K N 0.613 121.107 120.400 0.157 0.000 2.169 55 K HA -0.276 4.044 4.320 0.000 0.000 0.213 55 K C 1.840 178.556 176.600 0.194 0.000 1.050 55 K CA 2.598 58.977 56.287 0.155 0.000 0.935 55 K CB -1.381 31.214 32.500 0.160 0.000 0.722 55 K HN 0.275 nan 8.250 nan 0.000 0.468 56 F N 0.802 120.759 119.950 0.011 0.000 2.271 56 F HA -0.066 4.461 4.527 0.000 0.000 0.302 56 F C 1.406 177.217 175.800 0.019 0.000 1.063 56 F CA 1.014 59.023 58.000 0.015 0.000 1.362 56 F CB 0.071 39.082 39.000 0.019 0.000 1.060 56 F HN 0.092 nan 8.300 nan 0.000 0.521 57 L N 0.468 121.797 121.223 0.176 0.000 2.613 57 L HA 0.213 4.553 4.340 0.000 0.000 0.275 57 L C -0.217 176.697 176.870 0.073 0.000 1.453 57 L CA 0.228 55.129 54.840 0.101 0.000 0.725 57 L CB 0.601 42.723 42.059 0.105 0.000 1.013 57 L HN 0.159 nan 8.230 nan 0.000 0.520 58 I N -3.476 117.128 120.570 0.057 0.000 4.342 58 I HA 0.097 4.267 4.170 0.000 0.000 0.398 58 I C 0.181 176.310 176.117 0.020 0.000 1.045 58 I CA 0.314 61.638 61.300 0.040 0.000 1.274 58 I CB -0.112 37.916 38.000 0.047 0.000 2.603 58 I HN 0.034 nan 8.210 nan 0.000 0.799 59 L N 1.579 122.808 121.223 0.010 0.000 2.262 59 L HA 0.614 4.954 4.340 0.000 0.000 0.197 59 L C 2.236 179.081 176.870 -0.042 0.000 1.073 59 L CA 2.422 57.245 54.840 -0.028 0.000 0.800 59 L CB -1.149 40.877 42.059 -0.055 0.000 0.987 59 L HN 0.316 nan 8.230 nan 0.000 0.470 60 G N -0.481 108.301 108.800 -0.029 0.000 2.480 60 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 60 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 60 G C 1.573 176.477 174.900 0.006 0.000 1.200 60 G CA 0.916 46.011 45.100 -0.008 0.000 0.782 60 G HN 0.546 nan 8.290 nan 0.000 0.554 61 G N 0.674 109.484 108.800 0.016 0.000 2.803 61 G HA2 -0.143 3.817 3.960 0.000 0.000 0.227 61 G HA3 -0.143 3.817 3.960 0.000 0.000 0.227 61 G C 1.523 176.432 174.900 0.014 0.000 1.129 61 G CA 1.688 46.801 45.100 0.021 0.000 0.755 61 G HN 1.041 nan 8.290 nan 0.000 0.634 62 G N -1.757 107.043 108.800 -0.000 0.000 3.192 62 G HA2 0.361 4.321 3.960 0.000 0.000 0.239 62 G HA3 0.361 4.321 3.960 0.000 0.000 0.239 62 G C 1.115 175.999 174.900 -0.026 0.000 1.084 62 G CA 1.083 46.179 45.100 -0.007 0.000 0.784 62 G HN 0.442 nan 8.290 nan 0.000 0.540 63 S N -0.268 115.407 115.700 -0.040 0.000 2.603 63 S HA 0.219 4.689 4.470 0.000 0.000 0.232 63 S C 1.583 176.207 174.600 0.041 0.000 1.016 63 S CA -0.311 57.835 58.200 -0.090 0.000 0.976 63 S CB 0.145 63.199 63.200 -0.243 0.000 0.921 63 S HN 0.270 nan 8.310 nan 0.000 0.516 64 L N 2.004 123.262 121.223 0.058 0.000 1.868 64 L HA 0.242 4.582 4.340 0.000 0.000 0.222 64 L C 1.930 178.861 176.870 0.101 0.000 1.108 64 L CA 1.657 56.553 54.840 0.094 0.000 0.822 64 L CB -1.308 40.785 42.059 0.057 0.000 0.891 64 L HN 0.330 nan 8.230 nan 0.000 0.441 65 L N -0.287 120.974 121.223 0.063 0.000 1.987 65 L HA -0.339 4.001 4.340 0.000 0.000 0.230 65 L C 2.110 179.022 176.870 0.069 0.000 1.089 65 L CA 2.945 57.817 54.840 0.053 0.000 0.802 65 L CB -0.927 41.154 42.059 0.036 0.000 0.905 65 L HN 0.888 nan 8.230 nan 0.000 0.441 66 T N -2.073 112.520 114.554 0.066 0.000 1.872 66 T HA -0.478 3.872 4.350 0.000 0.000 0.113 66 T C 1.174 175.958 174.700 0.140 0.000 2.011 66 T CA 1.755 63.902 62.100 0.078 0.000 0.980 66 T CB -1.520 67.379 68.868 0.052 0.000 0.858 66 T HN 0.540 nan 8.240 nan 0.000 0.372 67 Y N 0.904 121.202 120.300 -0.002 0.000 2.031 67 Y HA -0.376 4.174 4.550 0.000 0.000 0.169 67 Y C 2.655 178.553 175.900 -0.003 0.000 1.168 67 Y CA 1.972 60.070 58.100 -0.003 0.000 0.813 67 Y CB -0.918 37.539 38.460 -0.005 0.000 0.648 67 Y HN 0.200 nan 8.280 nan 0.000 0.607 68 V N -0.951 119.014 119.914 0.086 0.000 2.970 68 V HA -0.178 3.942 4.120 0.000 0.000 0.260 68 V C 0.999 177.098 176.094 0.009 0.000 1.100 68 V CA 1.866 64.160 62.300 -0.011 0.000 1.122 68 V CB 0.065 31.877 31.823 -0.019 0.000 0.721 68 V HN 0.336 nan 8.190 nan 0.000 0.483 69 S N 0.345 116.067 115.700 0.037 0.000 2.526 69 S HA 0.544 5.014 4.470 0.000 0.000 0.245 69 S C 0.848 175.468 174.600 0.034 0.000 1.103 69 S CA 0.438 58.654 58.200 0.027 0.000 1.095 69 S CB 0.717 63.933 63.200 0.027 0.000 0.826 69 S HN 0.492 nan 8.310 nan 0.000 0.468 70 A N 2.136 124.979 122.820 0.038 0.000 2.616 70 A HA 0.435 4.756 4.320 0.000 0.000 0.294 70 A C 0.673 178.267 177.584 0.016 0.000 1.091 70 A CA -0.535 51.525 52.037 0.038 0.000 0.971 70 A CB 0.177 19.220 19.000 0.072 0.000 1.222 70 A HN 0.525 nan 8.150 nan 0.000 0.521 71 N N -1.286 117.414 118.700 0.001 0.000 3.652 71 N HA 0.345 5.085 4.740 0.000 0.000 0.306 71 N C 0.224 175.726 175.510 -0.013 0.000 1.182 71 N CA -0.041 53.002 53.050 -0.012 0.000 0.691 71 N CB -0.322 38.146 38.487 -0.031 0.000 3.692 71 N HN 1.238 nan 8.380 nan 0.000 0.459 72 A N 1.464 124.271 122.820 -0.022 0.000 1.679 72 A HA -0.035 4.285 4.320 0.000 0.000 0.221 72 A C -2.498 175.079 177.584 -0.012 0.000 1.286 72 A CA 0.569 52.595 52.037 -0.018 0.000 0.693 72 A CB -1.667 17.324 19.000 -0.015 0.000 1.179 72 A HN 0.635 nan 8.150 nan 0.000 0.226 73 P HA 0.459 nan 4.420 nan 0.000 0.346 73 P C -0.309 176.985 177.300 -0.010 0.000 1.303 73 P CA -0.007 63.087 63.100 -0.009 0.000 0.801 73 P CB 0.298 31.993 31.700 -0.009 0.000 1.827 74 Q N -0.262 119.533 119.800 -0.009 0.000 2.788 74 Q HA 0.532 4.872 4.340 0.000 0.000 0.261 74 Q C -1.195 174.802 176.000 -0.006 0.000 1.029 74 Q CA -0.506 55.292 55.803 -0.007 0.000 0.848 74 Q CB 0.719 29.452 28.738 -0.008 0.000 1.185 74 Q HN 0.186 nan 8.270 nan 0.000 0.482 75 D N 0.256 120.653 120.400 -0.005 0.000 3.966 75 D HA 0.358 4.998 4.640 0.000 0.000 0.310 75 D C -0.522 175.776 176.300 -0.003 0.000 1.536 75 D CA -0.416 53.582 54.000 -0.004 0.000 0.980 75 D CB 1.716 42.514 40.800 -0.003 0.000 1.397 75 D HN 0.112 nan 8.370 nan 0.000 0.643 76 V N 0.188 120.101 119.914 -0.002 0.000 3.524 76 V HA 0.200 4.320 4.120 0.000 0.000 0.257 76 V C 0.868 176.962 176.094 -0.000 0.000 1.775 76 V CA -0.051 62.248 62.300 -0.001 0.000 1.072 76 V CB -0.042 31.780 31.823 -0.001 0.000 0.940 76 V HN 0.416 nan 8.190 nan 0.000 0.357 77 L N 1.447 122.670 121.223 0.000 0.000 2.344 77 L HA -0.072 4.268 4.340 0.000 0.000 0.278 77 L C -0.620 176.251 176.870 0.001 0.000 1.345 77 L CA 1.112 55.953 54.840 0.001 0.000 0.810 77 L CB -0.030 42.029 42.059 0.001 0.000 1.023 77 L HN 0.158 nan 8.230 nan 0.000 0.664 78 P HA 0.050 nan 4.420 nan 0.000 0.219 78 P C -0.696 176.604 177.300 0.001 0.000 1.146 78 P CA 0.838 63.939 63.100 0.002 0.000 0.808 78 P CB 0.025 31.726 31.700 0.002 0.000 0.779 79 I N -2.763 117.808 120.570 0.001 0.000 7.740 79 I HA -0.175 3.995 4.170 0.000 0.000 0.126 79 I C -0.416 175.701 176.117 0.000 0.000 1.845 79 I CA 0.404 61.705 61.300 0.000 0.000 2.037 79 I CB -1.252 36.748 38.000 0.000 0.000 3.705 79 I HN 0.024 nan 8.210 nan 0.000 0.169 80 T N 6.566 121.121 114.554 0.000 0.000 3.402 80 T HA 0.625 4.976 4.350 0.000 0.000 0.413 80 T C -1.462 173.238 174.700 -0.000 0.000 1.695 80 T CA -0.841 61.259 62.100 0.000 0.000 1.127 80 T CB 1.037 69.906 68.868 0.000 0.000 1.562 80 T HN 0.800 nan 8.240 nan 0.000 0.470 81 R N 1.573 122.073 120.500 -0.000 0.000 2.663 81 R HA 0.585 4.925 4.340 0.000 0.000 0.267 81 R C 0.183 176.482 176.300 -0.000 0.000 1.038 81 R CA -0.253 55.846 56.100 -0.000 0.000 0.886 81 R CB 1.708 32.008 30.300 -0.001 0.000 1.249 81 R HN 1.469 nan 8.270 nan 0.000 0.463 82 G N 2.099 110.898 108.800 -0.000 0.000 2.248 82 G HA2 -0.156 3.804 3.960 0.000 0.000 0.263 82 G HA3 -0.156 3.804 3.960 0.000 0.000 0.263 82 G C -1.959 172.941 174.900 -0.000 0.000 1.082 82 G CA -0.847 44.252 45.100 -0.001 0.000 0.863 82 G HN 0.434 nan 8.290 nan 0.000 0.495 83 P HA 0.086 nan 4.420 nan 0.000 0.172 83 P C 0.463 177.763 177.300 -0.000 0.000 0.821 83 P CA 1.502 64.602 63.100 -0.000 0.000 1.150 83 P CB -0.456 31.244 31.700 0.000 0.000 1.263 84 Q N 1.618 121.418 119.800 -0.000 0.000 2.854 84 Q HA 0.704 5.044 4.340 0.000 0.000 0.331 84 Q C -1.078 174.922 176.000 -0.000 0.000 0.859 84 Q CA -1.128 54.675 55.803 -0.000 0.000 0.787 84 Q CB 0.917 29.655 28.738 -0.000 0.000 1.410 84 Q HN 0.122 nan 8.270 nan 0.000 0.510 85 Q N -1.642 118.158 119.800 -0.000 0.000 3.232 85 Q HA -0.029 4.312 4.340 0.000 0.000 0.030 85 Q C -2.515 173.485 176.000 0.000 0.000 1.707 85 Q CA 0.190 55.993 55.803 0.000 0.000 0.246 85 Q CB -1.195 27.544 28.738 0.000 0.000 0.635 85 Q HN 0.577 nan 8.270 nan 0.000 0.323 86 P HA -0.132 nan 4.420 nan 0.000 0.247 86 P C -1.890 175.410 177.300 0.000 0.000 1.103 86 P CA 0.562 63.662 63.100 0.000 0.000 0.797 86 P CB -0.280 31.420 31.700 0.000 0.000 0.710 87 P HA -0.218 nan 4.420 nan 0.000 0.247 87 P C 0.043 177.343 177.300 0.000 0.000 0.966 87 P CA 1.230 64.330 63.100 -0.000 0.000 1.099 87 P CB 0.018 31.718 31.700 -0.000 0.000 0.721 88 K N -3.892 116.508 120.400 0.000 0.000 6.867 88 K HA 0.018 4.338 4.320 0.000 0.000 0.846 88 K C -0.730 175.870 176.600 0.000 0.000 1.057 88 K CA -0.218 56.069 56.287 0.000 0.000 0.923 88 K CB -0.620 31.881 32.500 0.000 0.000 1.452 88 K HN 0.343 nan 8.250 nan 0.000 0.684 89 L N 0.361 121.584 121.223 0.000 0.000 4.111 89 L HA -0.265 4.075 4.340 0.000 0.000 0.428 89 L C 0.228 177.098 176.870 0.000 0.000 1.149 89 L CA 2.413 57.253 54.840 0.000 0.000 0.981 89 L CB -1.668 40.391 42.059 0.000 0.000 1.914 89 L HN 0.887 nan 8.230 nan 0.000 1.016 90 G N -0.429 108.371 108.800 0.000 0.000 3.392 90 G HA2 0.626 4.586 3.960 0.000 0.000 0.185 90 G HA3 0.626 4.586 3.960 0.000 0.000 0.185 90 G C -2.490 172.410 174.900 0.000 0.000 1.206 90 G CA 0.134 45.234 45.100 0.000 0.000 0.776 90 G HN 0.345 nan 8.290 nan 0.000 0.697 91 P HA 0.578 nan 4.420 nan 0.000 0.284 91 P C -0.862 176.438 177.300 0.000 0.000 1.258 91 P CA -0.539 62.561 63.100 0.000 0.000 0.824 91 P CB 1.478 33.178 31.700 0.000 0.000 1.038 92 R N -0.339 120.161 120.500 0.000 0.000 2.544 92 R HA 0.550 4.890 4.340 0.000 0.000 0.426 92 R C 0.334 176.634 176.300 -0.000 0.000 0.943 92 R CA -0.300 55.800 56.100 -0.000 0.000 1.162 92 R CB -0.453 29.847 30.300 -0.000 0.000 1.588 92 R HN 0.625 nan 8.270 nan 0.000 0.563 93 G N 0.705 109.505 108.800 -0.000 0.000 2.743 93 G HA2 -0.104 3.856 3.960 0.000 0.000 0.192 93 G HA3 -0.104 3.856 3.960 0.000 0.000 0.192 93 G C -0.534 174.366 174.900 -0.000 0.000 1.077 93 G CA -0.427 44.673 45.100 -0.000 0.000 0.956 93 G HN 0.132 nan 8.290 nan 0.000 0.556 94 K N -0.571 119.829 120.400 -0.000 0.000 4.675 94 K HA 0.706 5.026 4.320 0.000 0.000 0.244 94 K C 0.316 176.916 176.600 -0.000 0.000 1.075 94 K CA -0.533 55.754 56.287 -0.000 0.000 1.964 94 K CB 0.763 33.263 32.500 -0.000 0.000 2.954 94 K HN 0.271 nan 8.250 nan 0.000 0.670 95 I N 0.000 120.570 120.570 -0.000 0.000 2.984 95 I HA 0.000 4.170 4.170 0.000 0.000 0.288 95 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 95 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 95 I HN 0.000 nan 8.210 nan 0.000 0.494