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 3ofn_1_Q DATA FIRST_RESID 11 DATA SEQUENCE KLQFALPHET LYSXXEVTQV NLPAKSGRIG VLANHVPTVE QLLPGVVEVM DATA SEQUENCE EXXXXXXXFI SGGFATVQPD SQLCVTAIEX XXXXXXXXXX IKNLLAEAKK DATA SEQUENCE NVSXXXXXEA AEAAIQVEVL ENLQSV 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.611 176.600 0.019 0.000 0.988 11 K CA 0.000 56.296 56.287 0.015 0.000 0.838 11 K CB 0.000 32.508 32.500 0.013 0.000 1.064 12 L N 1.729 122.968 121.223 0.028 0.000 2.322 12 L HA 0.574 4.914 4.340 0.000 0.000 0.281 12 L C -0.207 176.693 176.870 0.050 0.000 1.014 12 L CA -0.189 54.673 54.840 0.037 0.000 0.815 12 L CB 1.968 44.059 42.059 0.053 0.000 1.247 12 L HN 0.732 nan 8.230 nan 0.000 0.421 13 Q N 5.254 125.076 119.800 0.037 0.000 2.456 13 Q HA 0.311 4.651 4.340 0.000 0.000 0.252 13 Q C -1.554 174.482 176.000 0.059 0.000 1.042 13 Q CA -0.372 55.459 55.803 0.046 0.000 0.766 13 Q CB 1.442 30.188 28.738 0.014 0.000 1.196 13 Q HN 0.492 nan 8.270 nan 0.000 0.504 14 F N 2.143 122.085 119.950 -0.014 0.000 2.404 14 F HA 0.646 5.173 4.527 0.000 0.000 0.354 14 F C -0.528 175.256 175.800 -0.027 0.000 1.122 14 F CA -1.053 56.936 58.000 -0.018 0.000 1.080 14 F CB 1.135 40.126 39.000 -0.016 0.000 1.131 14 F HN 0.466 nan 8.300 nan 0.000 0.471 15 A N 6.989 130.003 122.820 0.323 0.000 2.427 15 A HA 0.734 5.054 4.320 0.000 0.000 0.298 15 A C -1.554 176.091 177.584 0.102 0.000 1.036 15 A CA -0.647 51.480 52.037 0.150 0.000 0.701 15 A CB 1.043 20.076 19.000 0.055 0.000 1.250 15 A HN 0.714 nan 8.150 nan 0.000 0.412 16 L N 2.608 123.824 121.223 -0.012 0.000 2.416 16 L HA 0.511 4.851 4.340 0.000 0.000 0.263 16 L C -1.120 175.633 176.870 -0.194 0.000 1.065 16 L CA -2.096 52.654 54.840 -0.151 0.000 0.798 16 L CB 0.956 42.787 42.059 -0.380 0.000 1.267 16 L HN 0.563 nan 8.230 nan 0.000 0.467 17 P HA -0.128 nan 4.420 nan 0.000 0.215 17 P C 1.098 178.344 177.300 -0.091 0.000 1.157 17 P CA 1.638 64.677 63.100 -0.101 0.000 0.856 17 P CB -0.077 31.616 31.700 -0.011 0.000 0.786 18 H N -1.235 117.851 119.070 0.027 0.000 2.403 18 H HA 0.255 4.811 4.556 0.000 0.000 0.298 18 H C 0.854 176.193 175.328 0.019 0.000 1.059 18 H CA 0.429 56.489 56.048 0.020 0.000 1.363 18 H CB -0.383 29.389 29.762 0.017 0.000 1.410 18 H HN 0.148 nan 8.280 nan 0.000 0.528 19 E N 0.985 121.108 120.200 -0.129 0.000 2.265 19 E HA 0.156 4.506 4.350 0.000 0.000 0.262 19 E C -1.044 175.520 176.600 -0.061 0.000 0.889 19 E CA -0.642 55.760 56.400 0.003 0.000 0.789 19 E CB 1.830 31.619 29.700 0.148 0.000 1.221 19 E HN 0.242 nan 8.360 nan 0.000 0.414 20 T N 4.118 118.660 114.554 -0.019 0.000 2.888 20 T HA 0.180 4.530 4.350 0.000 0.000 0.301 20 T C 1.157 175.857 174.700 0.000 0.000 1.001 20 T CA 0.128 62.227 62.100 -0.002 0.000 1.147 20 T CB 0.353 69.228 68.868 0.011 0.000 0.931 20 T HN 0.548 nan 8.240 nan 0.000 0.541 21 L N 4.273 125.503 121.223 0.011 0.000 2.262 21 L HA 0.260 4.600 4.340 0.000 0.000 0.197 21 L C 2.469 179.329 176.870 -0.018 0.000 1.073 21 L CA 1.039 55.853 54.840 -0.044 0.000 0.800 21 L CB -0.344 41.606 42.059 -0.182 0.000 0.987 21 L HN 0.922 nan 8.230 nan 0.000 0.470 22 Y N -1.563 118.770 120.300 0.056 0.000 2.425 22 Y HA 0.271 4.821 4.550 0.000 0.000 0.261 22 Y C 1.611 177.548 175.900 0.061 0.000 1.084 22 Y CA 0.240 58.377 58.100 0.062 0.000 1.248 22 Y CB 0.038 38.566 38.460 0.114 0.000 1.270 22 Y HN 0.098 nan 8.280 nan 0.000 0.524 27 V N 2.128 122.050 119.914 0.014 0.000 2.843 27 V HA 0.341 4.461 4.120 0.000 0.000 0.305 27 V C 2.124 178.226 176.094 0.013 0.000 1.065 27 V CA 1.001 63.310 62.300 0.016 0.000 1.116 27 V CB 1.294 33.129 31.823 0.021 0.000 0.968 27 V HN 1.018 nan 8.190 nan 0.000 0.487 28 T N 0.854 115.415 114.554 0.011 0.000 2.818 28 T HA 0.278 4.628 4.350 0.000 0.000 0.246 28 T C 0.575 175.276 174.700 0.002 0.000 1.036 28 T CA 1.005 63.109 62.100 0.007 0.000 1.160 28 T CB -0.050 68.821 68.868 0.005 0.000 0.869 28 T HN 1.144 nan 8.240 nan 0.000 0.419 29 Q N -0.128 119.673 119.800 0.002 0.000 2.320 29 Q HA 0.694 5.034 4.340 0.000 0.000 0.272 29 Q C -1.587 174.412 176.000 -0.002 0.000 1.023 29 Q CA -1.028 54.770 55.803 -0.008 0.000 0.855 29 Q CB 2.060 30.791 28.738 -0.013 0.000 1.367 29 Q HN 0.566 nan 8.270 nan 0.000 0.406 30 V N 2.007 121.912 119.914 -0.015 0.000 2.524 30 V HA 0.433 4.553 4.120 0.000 0.000 0.297 30 V C -0.680 175.394 176.094 -0.033 0.000 1.035 30 V CA -1.258 61.039 62.300 -0.005 0.000 0.867 30 V CB 1.782 33.607 31.823 0.004 0.000 1.004 30 V HN 0.899 nan 8.190 nan 0.000 0.426 31 N N 3.364 122.051 118.700 -0.022 0.000 2.402 31 N HA 0.504 5.245 4.740 0.000 0.000 0.259 31 N C -0.235 175.249 175.510 -0.044 0.000 1.167 31 N CA 0.177 53.203 53.050 -0.040 0.000 0.949 31 N CB 1.020 39.488 38.487 -0.032 0.000 1.212 31 N HN 0.828 nan 8.380 nan 0.000 0.493 32 L N 3.354 124.538 121.223 -0.066 0.000 2.277 32 L HA 0.683 5.023 4.340 0.000 0.000 0.284 32 L C -2.158 174.670 176.870 -0.069 0.000 1.028 32 L CA -1.936 52.860 54.840 -0.072 0.000 0.835 32 L CB 0.589 42.599 42.059 -0.081 0.000 1.215 32 L HN 0.334 nan 8.230 nan 0.000 0.425 33 P HA 0.693 nan 4.420 nan 0.000 0.287 33 P C -0.112 177.155 177.300 -0.056 0.000 1.281 33 P CA 0.514 63.573 63.100 -0.068 0.000 0.781 33 P CB 1.936 33.581 31.700 -0.092 0.000 0.903 34 A N 2.755 125.552 122.820 -0.039 0.000 4.238 34 A HA 0.750 5.070 4.320 0.000 0.000 0.196 34 A C -0.115 177.460 177.584 -0.016 0.000 0.732 34 A CA -0.387 51.633 52.037 -0.028 0.000 0.721 34 A CB -0.466 18.520 19.000 -0.024 0.000 1.642 34 A HN 0.367 nan 8.150 nan 0.000 0.861 35 K N -0.039 120.355 120.400 -0.010 0.000 2.336 35 K HA 0.522 4.842 4.320 0.000 0.000 0.290 35 K C 0.430 177.028 176.600 -0.003 0.000 1.067 35 K CA 0.603 56.887 56.287 -0.005 0.000 0.962 35 K CB -1.031 31.467 32.500 -0.003 0.000 1.008 35 K HN 1.868 nan 8.250 nan 0.000 0.467 36 S N 0.578 116.277 115.700 -0.002 0.000 3.711 36 S HA 0.001 4.471 4.470 0.000 0.000 0.374 36 S C 0.815 175.413 174.600 -0.004 0.000 0.969 36 S CA 1.296 59.495 58.200 -0.001 0.000 1.198 36 S CB -1.924 61.276 63.200 0.001 0.000 0.903 36 S HN 2.577 nan 8.310 nan 0.000 0.493 37 G N -0.587 108.208 108.800 -0.008 0.000 2.316 37 G HA2 0.494 4.454 3.960 0.000 0.000 0.349 37 G HA3 0.494 4.454 3.960 0.000 0.000 0.349 37 G C -0.981 173.905 174.900 -0.023 0.000 1.274 37 G CA 0.020 45.112 45.100 -0.013 0.000 1.018 37 G HN 1.339 nan 8.290 nan 0.000 0.486 38 R N -0.429 120.054 120.500 -0.029 0.000 2.409 38 R HA 0.719 5.059 4.340 0.000 0.000 0.313 38 R C -0.005 176.265 176.300 -0.050 0.000 0.953 38 R CA -0.663 55.412 56.100 -0.042 0.000 0.849 38 R CB 0.912 31.185 30.300 -0.046 0.000 1.171 38 R HN 0.963 nan 8.270 nan 0.000 0.458 39 I N 2.830 123.362 120.570 -0.063 0.000 2.379 39 I HA 0.239 4.409 4.170 0.000 0.000 0.290 39 I C 1.158 177.187 176.117 -0.148 0.000 1.063 39 I CA -0.453 60.785 61.300 -0.103 0.000 1.351 39 I CB 0.984 38.922 38.000 -0.103 0.000 1.410 39 I HN 0.782 nan 8.210 nan 0.000 0.505 40 G N 6.961 115.676 108.800 -0.141 0.000 2.915 40 G HA2 0.327 4.287 3.960 0.000 0.000 0.298 40 G HA3 0.327 4.287 3.960 0.000 0.000 0.298 40 G C 0.226 175.015 174.900 -0.185 0.000 0.837 40 G CA -0.330 44.692 45.100 -0.129 0.000 1.752 40 G HN 0.433 nan 8.290 nan 0.000 0.526 41 V N 2.089 121.861 119.914 -0.237 0.000 2.452 41 V HA 0.211 4.331 4.120 0.000 0.000 0.286 41 V C 1.393 177.411 176.094 -0.127 0.000 0.995 41 V CA 0.299 62.429 62.300 -0.283 0.000 1.116 41 V CB -0.883 30.818 31.823 -0.203 0.000 0.954 41 V HN 0.666 nan 8.190 nan 0.000 0.473 42 L N 5.033 126.197 121.223 -0.099 0.000 2.600 42 L HA 0.813 5.153 4.340 0.000 0.000 0.221 42 L C 2.005 178.876 176.870 0.000 0.000 1.197 42 L CA 0.264 55.083 54.840 -0.034 0.000 0.838 42 L CB -0.698 41.349 42.059 -0.020 0.000 1.474 42 L HN 0.823 nan 8.230 nan 0.000 0.514 43 A N -0.602 122.223 122.820 0.009 0.000 1.917 43 A HA -0.067 4.253 4.320 0.000 0.000 0.219 43 A C 1.095 178.700 177.584 0.034 0.000 1.182 43 A CA 1.877 53.925 52.037 0.018 0.000 0.633 43 A CB -0.542 18.466 19.000 0.012 0.000 0.819 43 A HN 0.893 nan 8.150 nan 0.000 0.448 44 N N -0.284 118.442 118.700 0.043 0.000 2.483 44 N HA 0.344 5.084 4.740 0.000 0.000 0.267 44 N C -1.580 173.995 175.510 0.109 0.000 0.998 44 N CA -0.262 52.822 53.050 0.057 0.000 0.918 44 N CB 1.232 39.738 38.487 0.033 0.000 1.215 44 N HN 0.410 nan 8.380 nan 0.000 0.500 45 H N 1.947 121.010 119.070 -0.012 0.000 2.762 45 H HA 0.311 4.867 4.556 0.000 0.000 0.310 45 H C -0.485 174.834 175.328 -0.015 0.000 1.004 45 H CA -0.538 55.502 56.048 -0.014 0.000 1.267 45 H CB 0.404 30.156 29.762 -0.018 0.000 1.437 45 H HN 0.119 nan 8.280 nan 0.000 0.498 46 V N 7.149 126.996 119.914 -0.111 0.000 2.814 46 V HA -0.082 4.039 4.120 0.000 0.000 0.298 46 V C -1.781 174.129 176.094 -0.307 0.000 1.195 46 V CA -0.448 61.751 62.300 -0.168 0.000 1.323 46 V CB -0.480 31.291 31.823 -0.086 0.000 0.842 46 V HN 0.831 nan 8.190 nan 0.000 0.494 47 P HA 0.137 nan 4.420 nan 0.000 0.256 47 P C -0.166 177.034 177.300 -0.167 0.000 1.173 47 P CA 0.803 63.805 63.100 -0.163 0.000 0.768 47 P CB 0.165 31.809 31.700 -0.093 0.000 0.758 48 T N 1.853 116.296 114.554 -0.186 0.000 2.853 48 T HA 0.411 4.761 4.350 0.000 0.000 0.311 48 T C -0.983 173.664 174.700 -0.088 0.000 1.307 48 T CA -0.437 61.583 62.100 -0.133 0.000 1.019 48 T CB 1.381 70.157 68.868 -0.154 0.000 1.264 48 T HN -0.105 nan 8.240 nan 0.000 0.497 49 V N 1.843 121.725 119.914 -0.054 0.000 2.487 49 V HA 0.686 4.806 4.120 0.000 0.000 0.298 49 V C -0.298 175.782 176.094 -0.024 0.000 1.028 49 V CA -0.584 61.694 62.300 -0.037 0.000 0.860 49 V CB 1.629 33.432 31.823 -0.034 0.000 0.991 49 V HN 0.889 nan 8.190 nan 0.000 0.427 50 E N 2.548 122.736 120.200 -0.019 0.000 2.314 50 E HA 0.561 4.911 4.350 0.000 0.000 0.272 50 E C -1.170 175.417 176.600 -0.022 0.000 0.884 50 E CA -0.779 55.614 56.400 -0.013 0.000 0.753 50 E CB 2.093 31.794 29.700 0.002 0.000 1.213 50 E HN 0.745 nan 8.360 nan 0.000 0.432 51 Q N 1.568 121.357 119.800 -0.018 0.000 2.417 51 Q HA 0.411 4.751 4.340 0.000 0.000 0.241 51 Q C -0.619 175.366 176.000 -0.025 0.000 1.008 51 Q CA 0.159 55.950 55.803 -0.020 0.000 0.901 51 Q CB 0.757 29.488 28.738 -0.012 0.000 1.259 51 Q HN 0.393 nan 8.270 nan 0.000 0.489 52 L N 1.106 122.312 121.223 -0.028 0.000 2.349 52 L HA 0.644 4.984 4.340 0.000 0.000 0.278 52 L C -0.176 176.684 176.870 -0.018 0.000 0.996 52 L CA -0.855 53.965 54.840 -0.034 0.000 0.825 52 L CB 0.909 42.934 42.059 -0.057 0.000 1.243 52 L HN 0.575 nan 8.230 nan 0.000 0.412 53 L N 2.855 124.068 121.223 -0.017 0.000 2.475 53 L HA 0.629 4.969 4.340 0.000 0.000 0.253 53 L C -2.180 174.690 176.870 -0.001 0.000 1.198 53 L CA -1.633 53.205 54.840 -0.002 0.000 0.814 53 L CB -0.865 41.193 42.059 -0.002 0.000 1.134 53 L HN 0.413 nan 8.230 nan 0.000 0.478 54 P HA 0.506 nan 4.420 nan 0.000 0.270 54 P C 0.176 177.468 177.300 -0.013 0.000 1.242 54 P CA 0.845 63.989 63.100 0.075 0.000 0.768 54 P CB 0.445 32.247 31.700 0.171 0.000 0.820 55 G N 0.969 109.591 108.800 -0.297 0.000 2.506 55 G HA2 0.501 4.461 3.960 0.000 0.000 0.292 55 G HA3 0.501 4.461 3.960 0.000 0.000 0.292 55 G C -1.280 173.069 174.900 -0.918 0.000 1.425 55 G CA -0.456 44.302 45.100 -0.569 0.000 0.788 55 G HN 0.443 nan 8.290 nan 0.000 0.490 56 V N -0.150 119.330 119.914 -0.723 0.000 2.488 56 V HA 0.606 4.726 4.120 0.000 0.000 0.277 56 V C 0.228 176.191 176.094 -0.219 0.000 1.046 56 V CA -0.481 61.523 62.300 -0.492 0.000 0.986 56 V CB 1.111 32.803 31.823 -0.217 0.000 0.989 56 V HN 0.687 nan 8.190 nan 0.000 0.475 57 V N 4.784 124.621 119.914 -0.128 0.000 2.347 57 V HA 0.671 4.791 4.120 0.000 0.000 0.280 57 V C 0.411 176.515 176.094 0.016 0.000 1.021 57 V CA -0.114 62.181 62.300 -0.009 0.000 0.847 57 V CB 0.890 32.789 31.823 0.125 0.000 0.990 57 V HN 1.146 nan 8.190 nan 0.000 0.444 58 E N 4.413 124.618 120.200 0.010 0.000 2.133 58 E HA 0.680 5.030 4.350 0.000 0.000 0.274 58 E C -0.804 175.811 176.600 0.025 0.000 0.930 58 E CA -0.454 55.954 56.400 0.013 0.000 0.770 58 E CB 1.894 31.595 29.700 0.001 0.000 1.104 58 E HN 0.530 nan 8.360 nan 0.000 0.403 59 V N 0.710 120.642 119.914 0.030 0.000 2.612 59 V HA 0.922 5.042 4.120 0.000 0.000 0.301 59 V C 0.624 176.730 176.094 0.020 0.000 1.046 59 V CA -0.124 62.199 62.300 0.038 0.000 0.946 59 V CB 1.176 33.032 31.823 0.056 0.000 1.003 59 V HN 1.171 nan 8.190 nan 0.000 0.459 60 M N 1.436 121.047 119.600 0.019 0.000 2.151 60 M HA 0.888 5.368 4.480 0.000 0.000 0.290 60 M C -0.287 176.021 176.300 0.013 0.000 0.965 60 M CA -0.336 54.971 55.300 0.011 0.000 0.930 60 M CB 0.633 33.236 32.600 0.005 0.000 1.560 60 M HN 1.056 nan 8.290 nan 0.000 0.438 70 I N 2.282 122.935 120.570 0.138 0.000 2.582 70 I HA 0.298 4.468 4.170 0.000 0.000 0.292 70 I C 0.372 176.610 176.117 0.201 0.000 1.066 70 I CA -0.267 61.133 61.300 0.167 0.000 1.053 70 I CB 2.376 40.453 38.000 0.129 0.000 1.241 70 I HN 0.502 nan 8.210 nan 0.000 0.421 71 S N 3.497 119.305 115.700 0.181 0.000 2.710 71 S HA 0.609 5.079 4.470 0.000 0.000 0.224 71 S C 0.593 175.252 174.600 0.100 0.000 0.948 71 S CA 0.292 58.582 58.200 0.150 0.000 0.949 71 S CB -0.695 62.580 63.200 0.125 0.000 0.778 71 S HN 1.347 nan 8.310 nan 0.000 0.498 72 G N -0.959 107.888 108.800 0.079 0.000 2.362 72 G HA2 0.462 4.422 3.960 0.000 0.000 0.517 72 G HA3 0.462 4.422 3.960 0.000 0.000 0.517 72 G C 0.010 174.926 174.900 0.027 0.000 1.256 72 G CA -0.399 44.727 45.100 0.043 0.000 1.027 72 G HN 1.868 nan 8.290 nan 0.000 0.491 73 G N -2.927 105.877 108.800 0.007 0.000 2.265 73 G HA2 0.636 4.596 3.960 0.000 0.000 0.246 73 G HA3 0.636 4.596 3.960 0.000 0.000 0.246 73 G C -0.126 174.755 174.900 -0.032 0.000 1.299 73 G CA 0.962 46.054 45.100 -0.012 0.000 1.117 73 G HN 2.566 nan 8.290 nan 0.000 0.485 74 F N -0.623 119.294 119.950 -0.055 0.000 2.631 74 F HA 1.036 5.563 4.527 0.000 0.000 0.308 74 F C 0.154 175.900 175.800 -0.090 0.000 1.097 74 F CA -0.246 57.719 58.000 -0.059 0.000 0.952 74 F CB 1.210 40.186 39.000 -0.040 0.000 1.307 74 F HN 2.272 nan 8.300 nan 0.000 0.450 75 A N 1.125 123.897 122.820 -0.080 0.000 2.354 75 A HA 0.960 5.280 4.320 0.000 0.000 0.321 75 A C -0.342 177.207 177.584 -0.057 0.000 1.125 75 A CA -0.350 51.633 52.037 -0.089 0.000 0.799 75 A CB 1.251 20.199 19.000 -0.086 0.000 1.293 75 A HN 2.086 nan 8.150 nan 0.000 0.452 76 T N -0.643 113.878 114.554 -0.055 0.000 3.071 76 T HA 0.507 4.857 4.350 0.000 0.000 0.311 76 T C -1.110 173.567 174.700 -0.038 0.000 1.042 76 T CA -0.481 61.592 62.100 -0.044 0.000 1.028 76 T CB 1.016 69.858 68.868 -0.043 0.000 1.068 76 T HN 0.603 nan 8.240 nan 0.000 0.451 77 V N 2.637 122.522 119.914 -0.048 0.000 2.277 77 V HA 0.657 4.778 4.120 0.000 0.000 0.269 77 V C 0.939 176.997 176.094 -0.060 0.000 1.036 77 V CA -0.487 61.783 62.300 -0.051 0.000 0.821 77 V CB 0.214 31.985 31.823 -0.087 0.000 1.052 77 V HN 1.191 nan 8.190 nan 0.000 0.462 78 Q N 6.534 126.310 119.800 -0.040 0.000 2.584 78 Q HA 0.234 4.574 4.340 0.000 0.000 0.235 78 Q C -1.675 174.303 176.000 -0.036 0.000 1.079 78 Q CA -0.597 55.185 55.803 -0.035 0.000 0.977 78 Q CB -0.748 27.975 28.738 -0.024 0.000 1.293 78 Q HN 0.612 nan 8.270 nan 0.000 0.553 79 P HA -0.039 nan 4.420 nan 0.000 0.234 79 P C -0.130 177.158 177.300 -0.020 0.000 1.167 79 P CA 1.179 64.262 63.100 -0.028 0.000 0.763 79 P CB 0.361 32.047 31.700 -0.023 0.000 0.835 80 D N -2.162 118.228 120.400 -0.016 0.000 2.358 80 D HA 0.055 4.695 4.640 0.000 0.000 0.224 80 D C -0.178 176.118 176.300 -0.007 0.000 1.123 80 D CA -0.444 53.550 54.000 -0.010 0.000 0.833 80 D CB -0.651 40.145 40.800 -0.008 0.000 0.946 80 D HN -0.201 nan 8.370 nan 0.000 0.505 81 S N -0.443 115.251 115.700 -0.009 0.000 3.749 81 S HA -0.187 4.283 4.470 0.000 0.000 0.348 81 S C -0.348 174.256 174.600 0.007 0.000 1.045 81 S CA 0.279 58.479 58.200 -0.000 0.000 1.051 81 S CB -1.809 61.395 63.200 0.006 0.000 0.898 81 S HN 0.622 nan 8.310 nan 0.000 0.472 82 Q N -0.566 119.234 119.800 0.001 0.000 2.304 82 Q HA 0.664 5.004 4.340 0.000 0.000 0.270 82 Q C -0.152 175.848 176.000 0.000 0.000 1.035 82 Q CA -0.314 55.491 55.803 0.004 0.000 0.781 82 Q CB 1.849 30.587 28.738 0.000 0.000 1.261 82 Q HN 0.464 nan 8.270 nan 0.000 0.444 83 L N 1.700 122.928 121.223 0.007 0.000 2.257 83 L HA 0.480 4.820 4.340 0.000 0.000 0.290 83 L C 0.129 176.979 176.870 -0.033 0.000 1.044 83 L CA -0.707 54.132 54.840 -0.001 0.000 0.810 83 L CB 0.364 42.435 42.059 0.020 0.000 1.193 83 L HN 0.817 nan 8.230 nan 0.000 0.425 84 C N 2.109 121.377 119.300 -0.052 0.000 2.398 84 C HA 0.792 5.252 4.460 0.000 0.000 0.364 84 C C 0.629 175.525 174.990 -0.157 0.000 1.219 84 C CA -0.680 58.290 59.018 -0.080 0.000 2.312 84 C CB 1.086 28.789 27.740 -0.062 0.000 2.428 84 C HN 0.793 nan 8.230 nan 0.000 0.564 85 V N 2.509 122.286 119.914 -0.229 0.000 2.445 85 V HA 0.371 4.491 4.120 0.000 0.000 0.283 85 V C -0.043 175.869 176.094 -0.304 0.000 1.014 85 V CA -0.350 61.691 62.300 -0.431 0.000 0.852 85 V CB 1.180 32.371 31.823 -1.054 0.000 1.021 85 V HN 1.005 nan 8.190 nan 0.000 0.435 86 T N 1.665 116.107 114.554 -0.187 0.000 2.749 86 T HA 0.901 5.251 4.350 0.000 0.000 0.287 86 T C -0.100 174.562 174.700 -0.064 0.000 0.970 86 T CA -0.216 61.831 62.100 -0.088 0.000 0.980 86 T CB 1.936 70.771 68.868 -0.054 0.000 0.924 86 T HN 1.101 nan 8.240 nan 0.000 0.456 87 A N 1.880 124.704 122.820 0.008 0.000 2.532 87 A HA 0.928 5.248 4.320 0.000 0.000 0.290 87 A C 1.217 178.834 177.584 0.055 0.000 1.143 87 A CA -0.434 51.636 52.037 0.055 0.000 0.728 87 A CB 0.378 19.474 19.000 0.159 0.000 1.317 87 A HN 1.245 nan 8.150 nan 0.000 0.414 88 I N -0.707 119.904 120.570 0.068 0.000 2.364 88 I HA 0.305 4.475 4.170 0.000 0.000 0.241 88 I C 0.869 177.051 176.117 0.108 0.000 1.082 88 I CA 1.478 62.821 61.300 0.072 0.000 1.401 88 I CB -0.965 37.083 38.000 0.080 0.000 1.126 88 I HN 0.720 nan 8.210 nan 0.000 0.429 102 K N 0.640 121.011 120.400 -0.047 0.000 2.520 102 K HA 0.626 4.946 4.320 0.000 0.000 0.206 102 K C 1.095 177.672 176.600 -0.038 0.000 1.122 102 K CA 1.297 57.556 56.287 -0.048 0.000 1.045 102 K CB -1.292 31.167 32.500 -0.069 0.000 0.932 102 K HN 1.751 nan 8.250 nan 0.000 0.571 103 N N 0.300 118.981 118.700 -0.032 0.000 2.457 103 N HA 0.250 4.990 4.740 0.000 0.000 0.180 103 N C 2.238 177.737 175.510 -0.019 0.000 1.050 103 N CA 1.405 54.440 53.050 -0.025 0.000 0.906 103 N CB -0.606 37.867 38.487 -0.023 0.000 0.968 103 N HN 0.667 nan 8.380 nan 0.000 0.445 104 L N -0.612 120.600 121.223 -0.019 0.000 2.095 104 L HA 0.564 4.904 4.340 0.000 0.000 0.204 104 L C 3.096 179.958 176.870 -0.013 0.000 1.080 104 L CA 2.001 56.832 54.840 -0.015 0.000 0.759 104 L CB -1.588 40.463 42.059 -0.014 0.000 0.914 104 L HN 0.763 nan 8.230 nan 0.000 0.439 105 L N -1.806 119.408 121.223 -0.015 0.000 2.529 105 L HA 0.677 5.017 4.340 0.000 0.000 0.223 105 L C 2.735 179.597 176.870 -0.013 0.000 1.113 105 L CA 1.636 56.468 54.840 -0.013 0.000 0.861 105 L CB -1.686 40.364 42.059 -0.014 0.000 1.012 105 L HN 0.756 nan 8.230 nan 0.000 0.461 106 A N 0.010 122.820 122.820 -0.016 0.000 2.121 106 A HA 0.143 4.463 4.320 0.000 0.000 0.218 106 A C 2.304 179.881 177.584 -0.011 0.000 1.154 106 A CA 1.790 53.818 52.037 -0.015 0.000 0.679 106 A CB -0.559 18.429 19.000 -0.020 0.000 0.795 106 A HN 0.923 nan 8.150 nan 0.000 0.458 107 E N -0.430 119.764 120.200 -0.010 0.000 2.112 107 E HA 0.276 4.626 4.350 0.000 0.000 0.190 107 E C 1.767 178.363 176.600 -0.006 0.000 0.979 107 E CA 1.005 57.401 56.400 -0.007 0.000 0.814 107 E CB -0.839 28.857 29.700 -0.007 0.000 0.762 107 E HN 0.983 nan 8.360 nan 0.000 0.460 108 A N -0.252 122.565 122.820 -0.006 0.000 2.324 108 A HA 0.492 4.812 4.320 0.000 0.000 0.240 108 A C 1.917 179.499 177.584 -0.004 0.000 1.347 108 A CA 1.325 53.359 52.037 -0.005 0.000 1.036 108 A CB -0.914 18.083 19.000 -0.005 0.000 0.917 108 A HN 0.531 nan 8.150 nan 0.000 0.519 109 K N -0.798 119.599 120.400 -0.004 0.000 2.362 109 K HA 0.358 4.678 4.320 0.000 0.000 0.203 109 K C 2.101 178.701 176.600 -0.001 0.000 1.198 109 K CA 1.155 57.440 56.287 -0.002 0.000 0.908 109 K CB -0.779 31.718 32.500 -0.004 0.000 1.236 109 K HN 0.572 nan 8.250 nan 0.000 0.487 110 K N 0.964 121.364 120.400 -0.001 0.000 2.288 110 K HA -0.011 4.309 4.320 0.000 0.000 0.201 110 K C 2.172 178.772 176.600 -0.000 0.000 1.048 110 K CA 1.678 57.965 56.287 -0.000 0.000 0.956 110 K CB -1.833 30.667 32.500 -0.001 0.000 0.746 110 K HN 0.730 nan 8.250 nan 0.000 0.461 111 N N 0.548 119.248 118.700 -0.001 0.000 2.381 111 N HA 0.002 4.742 4.740 0.000 0.000 0.182 111 N C 1.706 177.215 175.510 -0.000 0.000 1.025 111 N CA 1.634 54.683 53.050 -0.001 0.000 0.888 111 N CB -0.206 38.280 38.487 -0.002 0.000 0.965 111 N HN 0.276 nan 8.380 nan 0.000 0.438 112 V N -0.862 119.052 119.914 0.000 0.000 3.483 112 V HA 0.527 4.647 4.120 0.000 0.000 0.301 112 V C 1.326 177.421 176.094 0.002 0.000 1.389 112 V CA 0.222 62.523 62.300 0.001 0.000 1.101 112 V CB -1.387 30.437 31.823 0.001 0.000 0.971 112 V HN 1.002 nan 8.190 nan 0.000 0.434 120 A N 1.383 124.205 122.820 0.004 0.000 2.014 120 A HA 0.199 4.519 4.320 0.000 0.000 0.218 120 A C 2.220 179.807 177.584 0.005 0.000 1.163 120 A CA 1.651 53.690 52.037 0.004 0.000 0.652 120 A CB -0.404 18.599 19.000 0.004 0.000 0.808 120 A HN 0.311 nan 8.150 nan 0.000 0.449 121 A N -0.546 122.277 122.820 0.005 0.000 1.930 121 A HA 0.099 4.419 4.320 0.000 0.000 0.217 121 A C 2.114 179.702 177.584 0.008 0.000 1.175 121 A CA 2.140 54.181 52.037 0.006 0.000 0.627 121 A CB -0.875 18.129 19.000 0.006 0.000 0.815 121 A HN 0.705 nan 8.150 nan 0.000 0.443 122 E N -0.352 119.852 120.200 0.008 0.000 2.106 122 E HA 0.102 4.452 4.350 0.000 0.000 0.192 122 E C 2.201 178.806 176.600 0.009 0.000 0.984 122 E CA 1.661 58.066 56.400 0.009 0.000 0.806 122 E CB -1.025 28.680 29.700 0.008 0.000 0.750 122 E HN 0.962 nan 8.360 nan 0.000 0.458 123 A N 0.583 123.407 122.820 0.007 0.000 2.015 123 A HA 0.367 4.687 4.320 0.000 0.000 0.219 123 A C 2.729 180.317 177.584 0.007 0.000 1.163 123 A CA 1.857 53.897 52.037 0.006 0.000 0.646 123 A CB -0.416 18.587 19.000 0.004 0.000 0.806 123 A HN 0.894 nan 8.150 nan 0.000 0.448 124 A N -0.128 122.696 122.820 0.007 0.000 1.968 124 A HA 0.189 4.509 4.320 0.000 0.000 0.217 124 A C 2.296 179.887 177.584 0.011 0.000 1.169 124 A CA 1.705 53.746 52.037 0.008 0.000 0.638 124 A CB -0.993 18.012 19.000 0.008 0.000 0.812 124 A HN 1.116 nan 8.150 nan 0.000 0.446 125 I N -1.118 119.459 120.570 0.012 0.000 2.394 125 I HA 0.044 4.214 4.170 0.000 0.000 0.251 125 I C 2.710 178.837 176.117 0.018 0.000 1.136 125 I CA 2.441 63.751 61.300 0.016 0.000 1.425 125 I CB -1.995 36.015 38.000 0.017 0.000 1.079 125 I HN 0.642 nan 8.210 nan 0.000 0.425 126 Q N 0.092 119.901 119.800 0.014 0.000 2.137 126 Q HA 0.127 4.467 4.340 0.000 0.000 0.198 126 Q C 2.573 178.579 176.000 0.009 0.000 0.960 126 Q CA 2.231 58.042 55.803 0.012 0.000 0.847 126 Q CB -1.547 27.196 28.738 0.008 0.000 0.915 126 Q HN 1.576 nan 8.270 nan 0.000 0.448 127 V N 0.409 120.328 119.914 0.008 0.000 2.490 127 V HA 0.021 4.142 4.120 0.000 0.000 0.250 127 V C 2.193 178.293 176.094 0.010 0.000 1.061 127 V CA 2.886 65.190 62.300 0.006 0.000 1.064 127 V CB -1.218 30.608 31.823 0.006 0.000 0.670 127 V HN 0.707 nan 8.190 nan 0.000 0.461 128 E N -0.564 119.645 120.200 0.015 0.000 2.479 128 E HA 0.453 4.803 4.350 0.000 0.000 0.193 128 E C 1.829 178.448 176.600 0.032 0.000 1.049 128 E CA 1.300 57.713 56.400 0.022 0.000 0.870 128 E CB -0.298 29.416 29.700 0.022 0.000 0.944 128 E HN 1.247 nan 8.360 nan 0.000 0.492 129 V N -0.704 119.227 119.914 0.028 0.000 3.263 129 V HA 0.348 4.468 4.120 0.000 0.000 0.248 129 V C 2.436 178.541 176.094 0.019 0.000 1.145 129 V CA 0.795 63.118 62.300 0.039 0.000 1.107 129 V CB 0.091 31.937 31.823 0.038 0.000 0.797 129 V HN 0.358 nan 8.190 nan 0.000 0.467 130 L N 0.451 121.674 121.223 -0.000 0.000 2.007 130 L HA 0.019 4.359 4.340 0.000 0.000 0.205 130 L C 3.149 179.997 176.870 -0.035 0.000 1.073 130 L CA 1.903 56.727 54.840 -0.027 0.000 0.744 130 L CB -0.509 41.536 42.059 -0.022 0.000 0.898 130 L HN 0.542 nan 8.230 nan 0.000 0.435 131 E N 0.380 120.573 120.200 -0.012 0.000 2.153 131 E HA -0.270 4.080 4.350 0.000 0.000 0.194 131 E C 1.875 178.480 176.600 0.009 0.000 0.988 131 E CA 1.682 58.078 56.400 -0.006 0.000 0.811 131 E CB -1.805 27.899 29.700 0.005 0.000 0.746 131 E HN 0.703 nan 8.360 nan 0.000 0.466 132 N N 0.009 118.730 118.700 0.035 0.000 2.188 132 N HA 0.136 4.876 4.740 0.000 0.000 0.184 132 N C 2.487 178.080 175.510 0.139 0.000 1.018 132 N CA 2.794 55.904 53.050 0.100 0.000 0.858 132 N CB -1.070 37.490 38.487 0.122 0.000 0.989 132 N HN 0.991 nan 8.380 nan 0.000 0.426 133 L N -0.512 120.680 121.223 -0.051 0.000 2.093 133 L HA 0.384 4.724 4.340 0.000 0.000 0.208 133 L C 2.498 179.073 176.870 -0.491 0.000 1.085 133 L CA 2.209 56.721 54.840 -0.547 0.000 0.755 133 L CB -2.155 39.606 42.059 -0.496 0.000 0.904 133 L HN 0.894 nan 8.230 nan 0.000 0.435 134 Q N -0.061 119.618 119.800 -0.201 0.000 2.780 134 Q HA 0.573 4.913 4.340 0.000 0.000 0.234 134 Q C 1.015 176.999 176.000 -0.027 0.000 1.355 134 Q CA 0.899 56.633 55.803 -0.115 0.000 0.919 134 Q CB -0.873 27.822 28.738 -0.071 0.000 1.645 134 Q HN 1.459 nan 8.270 nan 0.000 0.568 135 S N -1.483 114.227 115.700 0.016 0.000 2.364 135 S HA 0.591 5.061 4.470 0.000 0.000 0.274 135 S C 0.786 175.475 174.600 0.148 0.000 1.016 135 S CA 0.891 59.154 58.200 0.104 0.000 1.332 135 S CB -0.317 62.983 63.200 0.166 0.000 1.056 135 S HN 1.704 nan 8.310 nan 0.000 0.525 136 V N 0.000 120.052 119.914 0.231 0.000 2.409 136 V HA 0.000 4.120 4.120 0.000 0.000 0.244 136 V CA 0.000 62.443 62.300 0.239 0.000 1.235 136 V CB 0.000 32.057 31.823 0.390 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556