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 3oas_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 Y N 0.381 120.709 120.300 0.047 0.000 2.279 2 Y HA 0.571 5.121 4.550 -0.000 0.000 0.350 2 Y C 1.143 177.092 175.900 0.081 0.000 1.288 2 Y CA 0.260 58.397 58.100 0.061 0.000 1.547 2 Y CB 0.618 39.109 38.460 0.052 0.000 1.381 2 Y HN 0.489 nan 8.280 nan 0.000 0.630 3 A N -0.181 122.827 122.820 0.313 0.000 2.948 3 A HA 0.373 4.693 4.320 -0.000 0.000 0.220 3 A C -0.942 176.836 177.584 0.322 0.000 1.392 3 A CA -0.306 51.885 52.037 0.256 0.000 1.430 3 A CB -1.021 18.101 19.000 0.202 0.000 1.161 3 A HN 0.768 nan 8.150 nan 0.000 0.840 4 V N 0.032 120.083 119.914 0.228 0.000 2.617 4 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 4 V C 0.010 176.263 176.094 0.265 0.000 1.040 4 V CA 0.904 63.294 62.300 0.150 0.000 1.149 4 V CB -0.604 31.233 31.823 0.024 0.000 0.914 4 V HN 1.295 nan 8.190 nan 0.000 0.487 5 F N 1.416 121.406 119.950 0.067 0.000 2.980 5 F HA 0.855 5.382 4.527 -0.000 0.000 0.335 5 F C -0.560 175.291 175.800 0.086 0.000 1.210 5 F CA -1.444 56.606 58.000 0.083 0.000 0.986 5 F CB 1.483 40.434 39.000 -0.082 0.000 1.469 5 F HN 0.596 nan 8.300 nan 0.000 0.519 6 Q N 1.029 120.993 119.800 0.274 0.000 2.342 6 Q HA 0.686 5.026 4.340 -0.000 0.000 0.267 6 Q C -0.703 175.384 176.000 0.146 0.000 1.038 6 Q CA -0.051 55.843 55.803 0.153 0.000 0.832 6 Q CB 2.179 31.105 28.738 0.313 0.000 1.323 6 Q HN 0.972 nan 8.270 nan 0.000 0.448 7 S N 1.513 117.258 115.700 0.074 0.000 4.383 7 S HA 0.628 5.098 4.470 -0.000 0.000 0.216 7 S C 1.217 175.909 174.600 0.152 0.000 1.122 7 S CA -0.177 58.098 58.200 0.124 0.000 1.745 7 S CB -0.405 62.816 63.200 0.035 0.000 1.094 7 S HN 0.712 nan 8.310 nan 0.000 0.754 8 G N 1.102 109.992 108.800 0.148 0.000 2.900 8 G HA2 0.201 4.161 3.960 -0.000 0.000 0.212 8 G HA3 0.201 4.161 3.960 -0.000 0.000 0.212 8 G C 0.956 175.924 174.900 0.113 0.000 1.359 8 G CA 1.091 46.273 45.100 0.136 0.000 0.800 8 G HN 1.560 nan 8.290 nan 0.000 0.680 9 G N -1.269 107.587 108.800 0.093 0.000 4.530 9 G HA2 0.542 4.502 3.960 -0.000 0.000 0.284 9 G HA3 0.542 4.502 3.960 -0.000 0.000 0.284 9 G C -0.144 174.773 174.900 0.029 0.000 1.008 9 G CA -0.104 45.034 45.100 0.064 0.000 0.770 9 G HN 0.555 nan 8.290 nan 0.000 0.424 10 K N -0.207 120.205 120.400 0.020 0.000 2.469 10 K HA 0.656 4.976 4.320 -0.000 0.000 0.268 10 K C -0.391 176.129 176.600 -0.133 0.000 1.027 10 K CA -0.725 55.518 56.287 -0.074 0.000 0.893 10 K CB 1.244 33.667 32.500 -0.129 0.000 1.460 10 K HN 0.084 nan 8.250 nan 0.000 0.449 11 Q N 0.220 119.861 119.800 -0.265 0.000 2.194 11 Q HA 0.522 4.862 4.340 -0.000 0.000 0.245 11 Q C -0.992 174.640 176.000 -0.613 0.000 0.993 11 Q CA -0.915 54.690 55.803 -0.331 0.000 0.930 11 Q CB 1.352 29.956 28.738 -0.223 0.000 1.238 11 Q HN 0.489 nan 8.270 nan 0.000 0.486 12 H N -0.172 118.545 119.070 -0.587 0.000 2.966 12 H HA 0.218 4.774 4.556 -0.000 0.000 0.347 12 H C -1.243 173.932 175.328 -0.255 0.000 1.048 12 H CA -0.639 55.148 56.048 -0.436 0.000 1.295 12 H CB 1.348 30.794 29.762 -0.526 0.000 1.744 12 H HN 0.222 nan 8.280 nan 0.000 0.513 13 R N 3.558 124.052 120.500 -0.010 0.000 2.248 13 R HA 0.387 4.727 4.340 -0.000 0.000 0.337 13 R C -1.302 175.102 176.300 0.174 0.000 1.106 13 R CA -0.312 55.838 56.100 0.084 0.000 0.959 13 R CB 0.146 30.467 30.300 0.034 0.000 1.075 13 R HN 0.422 nan 8.270 nan 0.000 0.480 14 V N 3.880 123.936 119.914 0.237 0.000 2.531 14 V HA 0.239 4.359 4.120 -0.000 0.000 0.301 14 V C 0.266 176.470 176.094 0.184 0.000 1.034 14 V CA -0.367 62.063 62.300 0.217 0.000 0.865 14 V CB 2.059 34.036 31.823 0.256 0.000 0.995 14 V HN 0.947 nan 8.190 nan 0.000 0.424 15 S N 4.633 120.406 115.700 0.122 0.000 2.536 15 S HA 0.302 4.772 4.470 -0.000 0.000 0.248 15 S C 0.067 174.700 174.600 0.056 0.000 1.287 15 S CA 0.385 58.621 58.200 0.059 0.000 0.978 15 S CB 0.368 63.577 63.200 0.016 0.000 0.992 15 S HN 0.966 nan 8.310 nan 0.000 0.539 16 E N -1.084 119.132 120.200 0.026 0.000 2.158 16 E HA 0.591 4.941 4.350 -0.000 0.000 0.271 16 E C 0.372 176.982 176.600 0.017 0.000 0.911 16 E CA -0.558 55.855 56.400 0.021 0.000 0.767 16 E CB 1.135 30.841 29.700 0.010 0.000 1.120 16 E HN 0.910 nan 8.360 nan 0.000 0.405 17 G N 3.092 111.904 108.800 0.019 0.000 2.278 17 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.210 17 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.210 17 G C -0.010 174.903 174.900 0.022 0.000 1.000 17 G CA 0.120 45.229 45.100 0.015 0.000 0.635 17 G HN 0.718 nan 8.290 nan 0.000 0.495 18 Q N 1.310 121.129 119.800 0.032 0.000 2.230 18 Q HA 0.697 5.037 4.340 -0.000 0.000 0.248 18 Q C -0.221 175.805 176.000 0.043 0.000 0.915 18 Q CA -0.191 55.635 55.803 0.039 0.000 0.900 18 Q CB 1.173 29.941 28.738 0.049 0.000 1.229 18 Q HN 0.129 nan 8.270 nan 0.000 0.439 19 T N 1.353 115.931 114.554 0.040 0.000 2.868 19 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 19 T C -0.322 174.408 174.700 0.050 0.000 1.028 19 T CA -0.530 61.591 62.100 0.035 0.000 1.059 19 T CB 1.031 69.916 68.868 0.028 0.000 0.991 19 T HN 0.457 nan 8.240 nan 0.000 0.531 20 V N 1.790 121.724 119.914 0.032 0.000 2.971 20 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 20 V C -0.255 175.841 176.094 0.002 0.000 1.130 20 V CA -1.226 61.090 62.300 0.027 0.000 0.964 20 V CB 2.348 34.172 31.823 0.002 0.000 1.029 20 V HN 0.907 nan 8.190 nan 0.000 0.427 21 R N 4.781 125.320 120.500 0.064 0.000 2.368 21 R HA 0.895 5.235 4.340 -0.000 0.000 0.302 21 R C -1.320 175.011 176.300 0.053 0.000 1.002 21 R CA -0.439 55.768 56.100 0.179 0.000 0.929 21 R CB 1.305 31.865 30.300 0.433 0.000 1.073 21 R HN 0.700 nan 8.270 nan 0.000 0.464 22 L N -1.274 119.993 121.223 0.074 0.000 2.518 22 L HA 0.534 4.874 4.340 -0.000 0.000 0.257 22 L C -0.906 176.049 176.870 0.142 0.000 0.980 22 L CA -1.553 53.332 54.840 0.075 0.000 0.837 22 L CB 2.025 44.066 42.059 -0.030 0.000 1.410 22 L HN 0.458 nan 8.230 nan 0.000 0.410 23 E N 1.556 121.857 120.200 0.168 0.000 2.467 23 E HA -0.042 4.308 4.350 -0.000 0.000 0.264 23 E C -0.357 176.328 176.600 0.141 0.000 1.020 23 E CA 0.150 56.660 56.400 0.184 0.000 0.945 23 E CB 0.458 30.254 29.700 0.160 0.000 0.942 23 E HN 0.553 nan 8.360 nan 0.000 0.449 24 K N 2.297 122.802 120.400 0.175 0.000 2.548 24 K HA -0.130 4.190 4.320 -0.000 0.000 0.277 24 K C -0.445 176.214 176.600 0.099 0.000 1.001 24 K CA 0.222 56.594 56.287 0.143 0.000 1.102 24 K CB 0.285 32.884 32.500 0.166 0.000 0.848 24 K HN 0.237 nan 8.250 nan 0.000 0.487 25 L N 3.568 124.842 121.223 0.085 0.000 2.334 25 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 25 L C 0.065 177.039 176.870 0.174 0.000 1.020 25 L CA -0.185 54.721 54.840 0.110 0.000 0.812 25 L CB 1.647 43.741 42.059 0.058 0.000 1.264 25 L HN 0.719 nan 8.230 nan 0.000 0.439 26 D N 2.820 123.268 120.400 0.079 0.000 2.885 26 D HA 0.204 4.844 4.640 -0.000 0.000 0.234 26 D C 0.536 176.852 176.300 0.027 0.000 1.129 26 D CA 0.274 54.294 54.000 0.034 0.000 0.991 26 D CB 0.536 41.337 40.800 0.003 0.000 1.137 26 D HN 0.188 nan 8.370 nan 0.000 0.459 27 I N -0.398 120.218 120.570 0.077 0.000 4.162 27 I HA 0.727 4.897 4.170 -0.000 0.000 0.236 27 I C -0.025 176.072 176.117 -0.033 0.000 1.052 27 I CA -1.338 59.987 61.300 0.041 0.000 1.457 27 I CB 0.289 38.340 38.000 0.084 0.000 1.329 27 I HN -0.055 nan 8.210 nan 0.000 0.422 28 A N -0.482 122.330 122.820 -0.012 0.000 2.555 28 A HA 0.570 4.890 4.320 -0.000 0.000 0.297 28 A C 0.171 177.749 177.584 -0.010 0.000 1.060 28 A CA 0.353 52.337 52.037 -0.089 0.000 0.710 28 A CB 0.746 19.698 19.000 -0.080 0.000 1.282 28 A HN 0.790 nan 8.150 nan 0.000 0.399 29 T N 0.951 115.493 114.554 -0.020 0.000 12.994 29 T HA -0.317 4.033 4.350 -0.000 0.000 0.416 29 T C 1.138 175.872 174.700 0.056 0.000 1.444 29 T CA 2.898 65.016 62.100 0.030 0.000 2.350 29 T CB -1.244 67.626 68.868 0.004 0.000 2.798 29 T HN 2.388 nan 8.240 nan 0.000 0.661 30 G N 1.468 110.283 108.800 0.026 0.000 3.598 30 G HA2 0.586 4.546 3.960 -0.000 0.000 0.320 30 G HA3 0.586 4.546 3.960 -0.000 0.000 0.320 30 G C -0.519 174.381 174.900 0.001 0.000 1.560 30 G CA 0.021 45.131 45.100 0.016 0.000 0.904 30 G HN 0.616 nan 8.290 nan 0.000 0.489 31 E N 0.863 121.062 120.200 -0.002 0.000 3.666 31 E HA 0.686 5.036 4.350 -0.000 0.000 0.299 31 E C -0.405 176.175 176.600 -0.034 0.000 0.666 31 E CA -0.388 56.000 56.400 -0.019 0.000 1.878 31 E CB 1.395 31.082 29.700 -0.022 0.000 2.004 31 E HN 0.217 nan 8.360 nan 0.000 0.422 32 T N 0.910 115.433 114.554 -0.052 0.000 2.991 32 T HA 0.456 4.806 4.350 -0.000 0.000 0.303 32 T C -1.429 173.197 174.700 -0.123 0.000 1.015 32 T CA -0.670 61.383 62.100 -0.077 0.000 1.007 32 T CB 1.346 70.171 68.868 -0.071 0.000 1.034 32 T HN 0.335 nan 8.240 nan 0.000 0.446 33 V N 0.842 120.651 119.914 -0.174 0.000 2.709 33 V HA 0.821 4.941 4.120 -0.000 0.000 0.308 33 V C -1.022 174.818 176.094 -0.424 0.000 1.062 33 V CA -0.964 61.146 62.300 -0.316 0.000 0.901 33 V CB 2.141 33.734 31.823 -0.382 0.000 1.003 33 V HN 0.870 nan 8.190 nan 0.000 0.425 34 E N 3.572 123.475 120.200 -0.495 0.000 2.234 34 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 34 E C -1.761 174.505 176.600 -0.556 0.000 0.877 34 E CA -0.495 55.655 56.400 -0.417 0.000 0.758 34 E CB 2.578 32.147 29.700 -0.218 0.000 1.170 34 E HN 0.717 nan 8.360 nan 0.000 0.415 35 F N 1.690 121.508 119.950 -0.219 0.000 2.395 35 F HA 0.277 4.804 4.527 -0.000 0.000 0.347 35 F C 1.269 176.940 175.800 -0.214 0.000 1.157 35 F CA -0.451 57.406 58.000 -0.239 0.000 1.272 35 F CB 0.580 39.366 39.000 -0.357 0.000 1.607 35 F HN 0.664 nan 8.300 nan 0.000 0.571 36 A N 0.810 123.578 122.820 -0.086 0.000 2.186 36 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 36 A C 0.851 178.373 177.584 -0.103 0.000 1.159 36 A CA 0.840 52.830 52.037 -0.078 0.000 0.680 36 A CB -0.770 18.182 19.000 -0.080 0.000 0.787 36 A HN 0.603 nan 8.150 nan 0.000 0.467 37 E N -0.070 119.977 120.200 -0.255 0.000 1.993 37 E HA 0.490 4.840 4.350 -0.000 0.000 0.271 37 E C -0.734 175.613 176.600 -0.422 0.000 1.008 37 E CA -0.507 55.511 56.400 -0.636 0.000 0.814 37 E CB 0.897 29.667 29.700 -1.550 0.000 1.098 37 E HN 0.067 nan 8.360 nan 0.000 0.407 38 V N 4.891 124.888 119.914 0.139 0.000 2.495 38 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 38 V C -0.030 176.348 176.094 0.473 0.000 1.031 38 V CA -0.957 61.554 62.300 0.353 0.000 0.871 38 V CB 1.211 33.160 31.823 0.210 0.000 0.988 38 V HN 0.828 nan 8.190 nan 0.000 0.432 39 L N 4.198 125.685 121.223 0.440 0.000 2.791 39 L HA 0.684 5.024 4.340 -0.000 0.000 0.239 39 L C -0.011 176.925 176.870 0.111 0.000 1.203 39 L CA 0.165 55.124 54.840 0.199 0.000 1.002 39 L CB 0.033 42.097 42.059 0.010 0.000 1.295 39 L HN 0.702 nan 8.230 nan 0.000 0.504 40 M N 1.393 121.078 119.600 0.141 0.000 2.564 40 M HA 0.339 4.819 4.480 -0.000 0.000 0.278 40 M C -2.435 173.949 176.300 0.140 0.000 0.975 40 M CA -0.311 55.052 55.300 0.104 0.000 0.850 40 M CB 1.833 34.463 32.600 0.051 0.000 1.845 40 M HN 0.002 nan 8.290 nan 0.000 0.561 41 I N 2.012 122.662 120.570 0.133 0.000 2.828 41 I HA 0.670 4.840 4.170 -0.000 0.000 0.302 41 I C 0.472 176.692 176.117 0.172 0.000 1.101 41 I CA -0.346 61.045 61.300 0.152 0.000 1.031 41 I CB 1.341 39.406 38.000 0.109 0.000 1.231 41 I HN 0.930 nan 8.210 nan 0.000 0.427 42 A N 4.887 127.821 122.820 0.190 0.000 2.250 42 A HA 0.200 4.520 4.320 -0.000 0.000 0.222 42 A C 1.154 178.782 177.584 0.075 0.000 1.768 42 A CA 1.229 53.370 52.037 0.174 0.000 0.660 42 A CB -0.569 18.485 19.000 0.091 0.000 1.318 42 A HN 0.991 nan 8.150 nan 0.000 0.527 43 N N -1.120 117.592 118.700 0.021 0.000 1.347 43 N HA -0.291 4.449 4.740 -0.000 0.000 0.141 43 N C 1.353 176.870 175.510 0.012 0.000 0.677 43 N CA 2.257 55.312 53.050 0.008 0.000 1.016 43 N CB -1.773 36.724 38.487 0.018 0.000 1.268 43 N HN 0.971 nan 8.380 nan 0.000 0.487 44 G N 0.523 109.335 108.800 0.020 0.000 2.408 44 G HA2 0.014 3.974 3.960 -0.000 0.000 0.213 44 G HA3 0.014 3.974 3.960 -0.000 0.000 0.213 44 G C 0.475 175.394 174.900 0.030 0.000 1.177 44 G CA 1.170 46.282 45.100 0.020 0.000 0.802 44 G HN 0.810 nan 8.290 nan 0.000 0.533 45 E N 0.351 120.574 120.200 0.038 0.000 2.314 45 E HA 0.206 4.556 4.350 -0.000 0.000 0.272 45 E C -1.194 175.442 176.600 0.059 0.000 0.884 45 E CA -0.614 55.813 56.400 0.045 0.000 0.753 45 E CB 2.046 31.766 29.700 0.034 0.000 1.213 45 E HN 0.235 nan 8.360 nan 0.000 0.432 46 E N 2.736 122.977 120.200 0.070 0.000 2.493 46 E HA 0.045 4.395 4.350 -0.000 0.000 0.255 46 E C -0.536 176.100 176.600 0.059 0.000 0.999 46 E CA -0.047 56.401 56.400 0.080 0.000 0.934 46 E CB 0.543 30.284 29.700 0.068 0.000 0.940 46 E HN 0.132 nan 8.360 nan 0.000 0.473 47 V N 6.809 126.763 119.914 0.067 0.000 2.223 47 V HA 0.015 4.135 4.120 -0.000 0.000 0.249 47 V C -0.299 175.826 176.094 0.052 0.000 1.233 47 V CA -0.401 61.932 62.300 0.056 0.000 1.131 47 V CB -0.566 31.294 31.823 0.062 0.000 1.298 47 V HN 0.551 nan 8.190 nan 0.000 0.498 48 K N 3.646 124.066 120.400 0.035 0.000 2.355 48 K HA 0.321 4.641 4.320 -0.000 0.000 0.270 48 K C -0.190 176.421 176.600 0.019 0.000 1.003 48 K CA -0.210 56.088 56.287 0.019 0.000 0.957 48 K CB 0.097 32.601 32.500 0.005 0.000 0.939 48 K HN 0.604 nan 8.250 nan 0.000 0.482 49 I N -1.129 119.445 120.570 0.007 0.000 2.276 49 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 49 I C 1.103 177.207 176.117 -0.021 0.000 1.109 49 I CA -0.396 60.906 61.300 0.002 0.000 1.229 49 I CB 0.803 38.799 38.000 -0.007 0.000 1.452 49 I HN 0.683 nan 8.210 nan 0.000 0.497 50 G N 5.119 113.915 108.800 -0.007 0.000 2.517 50 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.222 50 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.222 50 G C 0.694 175.579 174.900 -0.025 0.000 1.109 50 G CA 1.293 46.386 45.100 -0.013 0.000 0.746 50 G HN 0.695 nan 8.290 nan 0.000 0.576 51 V N -4.838 115.061 119.914 -0.026 0.000 3.141 51 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 51 V C -2.866 173.166 176.094 -0.104 0.000 1.157 51 V CA -3.239 59.036 62.300 -0.042 0.000 1.041 51 V CB 1.683 33.505 31.823 -0.002 0.000 1.071 51 V HN -0.192 nan 8.190 nan 0.000 0.441 52 P HA 0.292 nan 4.420 nan 0.000 0.258 52 P C -1.096 175.965 177.300 -0.398 0.000 1.214 52 P CA 0.614 63.422 63.100 -0.486 0.000 0.872 52 P CB -0.940 30.560 31.700 -0.334 0.000 0.890 53 F N -0.434 119.543 119.950 0.045 0.000 2.132 53 F HA -0.202 4.325 4.527 -0.000 0.000 0.500 53 F C 0.630 176.457 175.800 0.045 0.000 1.266 53 F CA -0.389 57.644 58.000 0.056 0.000 1.605 53 F CB -1.552 37.490 39.000 0.071 0.000 2.568 53 F HN 0.121 nan 8.300 nan 0.000 0.724 54 V N 5.389 125.421 119.914 0.197 0.000 2.740 54 V HA 0.090 4.210 4.120 -0.000 0.000 0.303 54 V C 1.353 177.524 176.094 0.129 0.000 1.054 54 V CA 0.456 62.831 62.300 0.125 0.000 1.106 54 V CB 0.905 32.784 31.823 0.095 0.000 0.957 54 V HN 0.920 nan 8.190 nan 0.000 0.486 55 D N 5.085 125.542 120.400 0.094 0.000 2.205 55 D HA -0.127 4.513 4.640 -0.000 0.000 0.190 55 D C 1.117 177.458 176.300 0.068 0.000 1.002 55 D CA 1.733 55.780 54.000 0.079 0.000 0.848 55 D CB -1.151 39.682 40.800 0.055 0.000 0.975 55 D HN 0.770 nan 8.370 nan 0.000 0.449 56 G N -0.802 108.032 108.800 0.057 0.000 2.590 56 G HA2 0.360 4.320 3.960 -0.000 0.000 0.276 56 G HA3 0.360 4.320 3.960 -0.000 0.000 0.276 56 G C 0.596 175.530 174.900 0.056 0.000 1.337 56 G CA 0.813 45.941 45.100 0.047 0.000 1.030 56 G HN 1.053 nan 8.290 nan 0.000 0.534 57 G N -2.754 106.072 108.800 0.044 0.000 3.276 57 G HA2 0.289 4.249 3.960 -0.000 0.000 0.679 57 G HA3 0.289 4.249 3.960 -0.000 0.000 0.679 57 G C -0.465 174.458 174.900 0.039 0.000 0.911 57 G CA 0.103 45.232 45.100 0.048 0.000 0.797 57 G HN 1.890 nan 8.290 nan 0.000 0.503 58 V N 4.704 124.630 119.914 0.020 0.000 2.760 58 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 58 V C 0.235 176.326 176.094 -0.004 0.000 1.077 58 V CA -1.334 60.966 62.300 -0.000 0.000 0.910 58 V CB 1.712 33.522 31.823 -0.022 0.000 1.008 58 V HN 0.859 nan 8.190 nan 0.000 0.424 59 I N 5.828 126.393 120.570 -0.008 0.000 2.353 59 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 59 I C 0.069 176.167 176.117 -0.031 0.000 0.992 59 I CA -0.501 60.784 61.300 -0.025 0.000 1.268 59 I CB 1.424 39.361 38.000 -0.106 0.000 1.387 59 I HN 0.580 nan 8.210 nan 0.000 0.478 60 K N 4.394 124.771 120.400 -0.039 0.000 2.166 60 K HA 0.878 5.198 4.320 -0.000 0.000 0.245 60 K C -0.851 175.725 176.600 -0.041 0.000 0.967 60 K CA -0.611 55.641 56.287 -0.059 0.000 0.863 60 K CB 2.169 34.639 32.500 -0.050 0.000 1.107 60 K HN 0.719 nan 8.250 nan 0.000 0.436 61 A N 1.125 123.909 122.820 -0.060 0.000 2.520 61 A HA 0.344 4.664 4.320 -0.000 0.000 0.298 61 A C -1.534 176.026 177.584 -0.039 0.000 1.051 61 A CA -0.615 51.406 52.037 -0.028 0.000 0.690 61 A CB 1.403 20.419 19.000 0.027 0.000 1.281 61 A HN 0.773 nan 8.150 nan 0.000 0.402 62 E N 2.335 122.522 120.200 -0.022 0.000 2.070 62 E HA 0.472 4.822 4.350 -0.000 0.000 0.261 62 E C -1.005 175.583 176.600 -0.021 0.000 0.926 62 E CA -0.463 55.924 56.400 -0.022 0.000 0.760 62 E CB 0.750 30.441 29.700 -0.015 0.000 1.133 62 E HN 0.477 nan 8.360 nan 0.000 0.420 63 V N 4.345 124.244 119.914 -0.024 0.000 2.529 63 V HA 0.030 4.150 4.120 -0.000 0.000 0.292 63 V C 0.248 176.332 176.094 -0.017 0.000 1.028 63 V CA -0.207 62.078 62.300 -0.024 0.000 1.074 63 V CB 0.918 32.739 31.823 -0.004 0.000 0.958 63 V HN 0.456 nan 8.190 nan 0.000 0.481 64 V N 4.215 124.103 119.914 -0.043 0.000 2.260 64 V HA 0.733 4.853 4.120 -0.000 0.000 0.263 64 V C 0.388 176.456 176.094 -0.042 0.000 1.036 64 V CA -0.173 62.109 62.300 -0.030 0.000 0.874 64 V CB -0.060 31.743 31.823 -0.033 0.000 1.116 64 V HN 1.465 nan 8.190 nan 0.000 0.454 65 A N 2.487 125.327 122.820 0.034 0.000 2.433 65 A HA -0.131 4.189 4.320 -0.000 0.000 0.685 65 A C -0.266 177.356 177.584 0.063 0.000 0.139 65 A CA 0.139 52.237 52.037 0.102 0.000 0.035 65 A CB -1.077 17.959 19.000 0.059 0.000 3.969 65 A HN 0.982 nan 8.150 nan 0.000 0.547 66 H N 0.675 119.734 119.070 -0.018 0.000 2.525 66 H HA 0.656 5.212 4.556 -0.000 0.000 0.339 66 H C 0.967 176.367 175.328 0.121 0.000 1.109 66 H CA 0.461 56.527 56.048 0.029 0.000 1.352 66 H CB 1.321 31.177 29.762 0.157 0.000 1.461 66 H HN 1.259 nan 8.280 nan 0.000 0.533 67 G N 0.776 109.758 108.800 0.302 0.000 2.921 67 G HA2 0.645 4.605 3.960 -0.000 0.000 0.291 67 G HA3 0.645 4.605 3.960 -0.000 0.000 0.291 67 G C -1.166 173.891 174.900 0.261 0.000 1.370 67 G CA -1.094 44.205 45.100 0.331 0.000 0.847 67 G HN 0.499 nan 8.290 nan 0.000 0.532 68 R N -0.245 120.245 120.500 -0.016 0.000 2.575 68 R HA 0.453 4.793 4.340 -0.000 0.000 0.292 68 R C 0.446 176.596 176.300 -0.250 0.000 1.246 68 R CA -0.498 55.428 56.100 -0.290 0.000 0.973 68 R CB 1.642 31.558 30.300 -0.641 0.000 1.187 68 R HN 0.805 nan 8.270 nan 0.000 0.478 69 G N 1.706 110.319 108.800 -0.312 0.000 2.716 69 G HA2 0.041 4.001 3.960 -0.000 0.000 0.251 69 G HA3 0.041 4.001 3.960 -0.000 0.000 0.251 69 G C -0.292 174.487 174.900 -0.201 0.000 1.224 69 G CA -0.516 44.409 45.100 -0.292 0.000 0.891 69 G HN 0.479 nan 8.290 nan 0.000 0.561 70 E N -0.426 119.683 120.200 -0.151 0.000 2.537 70 E HA 0.099 4.449 4.350 -0.000 0.000 0.269 70 E C 0.545 177.088 176.600 -0.095 0.000 1.038 70 E CA 0.554 56.891 56.400 -0.105 0.000 0.977 70 E CB 0.275 29.929 29.700 -0.077 0.000 0.973 70 E HN 0.579 nan 8.360 nan 0.000 0.456 71 K N 0.050 120.406 120.400 -0.074 0.000 2.205 71 K HA 0.438 4.758 4.320 -0.000 0.000 0.279 71 K C -0.563 176.029 176.600 -0.013 0.000 1.027 71 K CA -0.928 55.330 56.287 -0.049 0.000 0.932 71 K CB 0.925 33.397 32.500 -0.047 0.000 1.032 71 K HN 0.313 nan 8.250 nan 0.000 0.466 72 V N -0.529 119.401 119.914 0.027 0.000 2.409 72 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 72 V C -0.684 175.431 176.094 0.035 0.000 1.020 72 V CA -1.142 61.174 62.300 0.028 0.000 0.848 72 V CB 1.107 32.952 31.823 0.036 0.000 0.990 72 V HN 0.653 nan 8.190 nan 0.000 0.430 73 K N 4.626 125.034 120.400 0.013 0.000 2.322 73 K HA 0.614 4.934 4.320 -0.000 0.000 0.283 73 K C -0.537 176.066 176.600 0.005 0.000 1.042 73 K CA 0.095 56.388 56.287 0.010 0.000 0.958 73 K CB 0.695 33.193 32.500 -0.004 0.000 0.984 73 K HN 0.794 nan 8.250 nan 0.000 0.473 74 I N 3.056 123.631 120.570 0.009 0.000 2.525 74 I HA 0.417 4.587 4.170 -0.000 0.000 0.301 74 I C -0.738 175.380 176.117 0.002 0.000 0.992 74 I CA -1.189 60.112 61.300 0.001 0.000 1.162 74 I CB 1.682 39.681 38.000 -0.002 0.000 1.332 74 I HN 0.195 nan 8.210 nan 0.000 0.458 75 V N 2.641 122.555 119.914 -0.000 0.000 2.614 75 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 75 V C -0.647 175.452 176.094 0.008 0.000 1.031 75 V CA -0.960 61.339 62.300 -0.001 0.000 0.899 75 V CB 0.982 32.794 31.823 -0.017 0.000 1.037 75 V HN 0.830 nan 8.190 nan 0.000 0.456 76 K N 3.823 124.222 120.400 -0.003 0.000 2.229 76 K HA 0.514 4.834 4.320 -0.000 0.000 0.247 76 K C -0.831 175.680 176.600 -0.147 0.000 1.117 76 K CA -0.390 55.883 56.287 -0.023 0.000 1.036 76 K CB 0.972 33.487 32.500 0.025 0.000 1.654 76 K HN 0.610 nan 8.250 nan 0.000 0.405 77 F N 2.643 122.449 119.950 -0.239 0.000 2.399 77 F HA 0.241 4.768 4.527 -0.000 0.000 0.342 77 F C 0.114 175.767 175.800 -0.244 0.000 1.106 77 F CA -0.621 57.200 58.000 -0.298 0.000 1.196 77 F CB 0.958 39.858 39.000 -0.166 0.000 1.163 77 F HN 0.480 nan 8.300 nan 0.000 0.547 78 R N 6.444 126.404 120.500 -0.899 0.000 2.502 78 R HA 0.321 4.661 4.340 -0.000 0.000 0.298 78 R C -0.992 174.910 176.300 -0.664 0.000 1.018 78 R CA -0.915 54.877 56.100 -0.514 0.000 0.899 78 R CB 0.974 31.216 30.300 -0.096 0.000 1.181 78 R HN 0.857 nan 8.270 nan 0.000 0.444 79 R N 2.812 123.040 120.500 -0.453 0.000 2.560 79 R HA 0.376 4.716 4.340 -0.000 0.000 0.270 79 R C 0.168 176.376 176.300 -0.154 0.000 1.074 79 R CA -0.342 55.555 56.100 -0.338 0.000 1.140 79 R CB 0.967 31.204 30.300 -0.105 0.000 1.073 79 R HN 0.867 nan 8.270 nan 0.000 0.527 80 R N 0.005 120.457 120.500 -0.081 0.000 1.354 80 R HA -0.170 4.170 4.340 -0.000 0.000 0.055 80 R C 0.561 176.864 176.300 0.006 0.000 0.949 80 R CA 2.113 58.203 56.100 -0.017 0.000 1.971 80 R CB -1.625 28.667 30.300 -0.012 0.000 0.284 80 R HN 0.679 nan 8.270 nan 0.000 0.723 81 K N 1.086 121.478 120.400 -0.014 0.000 2.632 81 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 81 K C -0.276 176.380 176.600 0.093 0.000 1.023 81 K CA 0.990 57.297 56.287 0.034 0.000 1.098 81 K CB -1.049 31.463 32.500 0.020 0.000 0.862 81 K HN 0.627 nan 8.250 nan 0.000 0.504 82 H N -0.874 118.189 119.070 -0.011 0.000 2.527 82 H HA -0.287 4.269 4.556 -0.000 0.000 0.321 82 H C -1.442 173.939 175.328 0.088 0.000 1.092 82 H CA 0.772 56.837 56.048 0.028 0.000 1.118 82 H CB -2.108 27.678 29.762 0.039 0.000 1.536 82 H HN 0.435 nan 8.280 nan 0.000 0.407 83 Y N 1.862 121.992 120.300 -0.282 0.000 2.386 83 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 83 Y C -1.019 174.759 175.900 -0.203 0.000 1.002 83 Y CA -0.709 57.219 58.100 -0.287 0.000 1.068 83 Y CB 1.009 39.331 38.460 -0.229 0.000 1.203 83 Y HN 0.571 nan 8.280 nan 0.000 0.443 84 R N 5.022 125.295 120.500 -0.379 0.000 2.698 84 R HA 0.679 5.019 4.340 -0.000 0.000 0.275 84 R C -2.255 173.949 176.300 -0.160 0.000 1.001 84 R CA -1.216 54.741 56.100 -0.238 0.000 0.896 84 R CB 2.574 33.022 30.300 0.246 0.000 1.218 84 R HN 0.702 nan 8.270 nan 0.000 0.462 85 K N 2.131 122.460 120.400 -0.118 0.000 2.543 85 K HA 0.248 4.568 4.320 -0.000 0.000 0.255 85 K C -1.652 174.951 176.600 0.005 0.000 0.934 85 K CA -0.544 55.738 56.287 -0.009 0.000 0.810 85 K CB 2.422 34.956 32.500 0.058 0.000 1.315 85 K HN 0.709 nan 8.250 nan 0.000 0.433 86 Q N 1.726 121.539 119.800 0.022 0.000 2.387 86 Q HA 0.473 4.813 4.340 -0.000 0.000 0.273 86 Q C -1.376 174.640 176.000 0.027 0.000 1.089 86 Q CA -0.724 55.088 55.803 0.015 0.000 0.824 86 Q CB 2.729 31.471 28.738 0.006 0.000 1.367 86 Q HN 0.533 nan 8.270 nan 0.000 0.443 87 Q N -0.232 119.583 119.800 0.025 0.000 2.590 87 Q HA 0.790 5.130 4.340 -0.000 0.000 0.295 87 Q C -1.345 174.680 176.000 0.042 0.000 0.973 87 Q CA -0.720 55.105 55.803 0.037 0.000 0.768 87 Q CB 2.052 30.815 28.738 0.042 0.000 1.479 87 Q HN 0.797 nan 8.270 nan 0.000 0.419 88 G N -0.171 108.666 108.800 0.061 0.000 3.015 88 G HA2 0.690 4.649 3.960 -0.000 0.000 0.281 88 G HA3 0.690 4.649 3.960 -0.000 0.000 0.281 88 G C -1.906 173.089 174.900 0.158 0.000 1.386 88 G CA -0.311 44.836 45.100 0.078 0.000 0.959 88 G HN 0.770 nan 8.290 nan 0.000 0.522 89 H N -1.703 117.368 119.070 0.001 0.000 3.003 89 H HA 0.368 4.924 4.556 -0.000 0.000 0.288 89 H C 0.385 175.703 175.328 -0.017 0.000 1.152 89 H CA -0.485 55.568 56.048 0.009 0.000 1.625 89 H CB 1.136 30.909 29.762 0.019 0.000 2.121 89 H HN 0.427 nan 8.280 nan 0.000 0.483 90 R N 1.887 122.037 120.500 -0.584 0.000 2.062 90 R HA 0.218 4.558 4.340 -0.000 0.000 0.218 90 R C -0.446 175.515 176.300 -0.564 0.000 1.161 90 R CA 1.191 57.001 56.100 -0.484 0.000 0.994 90 R CB 0.021 30.078 30.300 -0.406 0.000 0.888 90 R HN 0.773 nan 8.270 nan 0.000 0.442 91 Q N -1.108 118.344 119.800 -0.580 0.000 2.798 91 Q HA -0.154 4.186 4.340 -0.000 0.000 0.167 91 Q C -1.851 174.128 176.000 -0.034 0.000 1.478 91 Q CA 0.472 56.180 55.803 -0.159 0.000 0.498 91 Q CB -1.027 27.724 28.738 0.022 0.000 0.665 91 Q HN 0.252 nan 8.270 nan 0.000 0.319 92 W N 5.879 127.207 121.300 0.048 0.000 2.359 92 W HA 0.773 5.433 4.660 -0.000 0.000 0.344 92 W C 0.530 177.209 176.519 0.266 0.000 1.170 92 W CA 0.165 57.599 57.345 0.149 0.000 1.296 92 W CB 0.793 30.337 29.460 0.139 0.000 1.197 92 W HN 0.591 nan 8.180 nan 0.000 0.618 93 F N -0.281 119.828 119.950 0.265 0.000 2.741 93 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 93 F C -0.452 175.387 175.800 0.065 0.000 1.153 93 F CA -1.057 57.026 58.000 0.138 0.000 0.931 93 F CB 1.489 40.535 39.000 0.077 0.000 1.335 93 F HN 0.391 nan 8.300 nan 0.000 0.460 94 T N -1.165 113.095 114.554 -0.490 0.000 2.807 94 T HA 0.728 5.078 4.350 -0.000 0.000 0.277 94 T C -1.706 172.496 174.700 -0.831 0.000 1.006 94 T CA -0.514 61.101 62.100 -0.809 0.000 1.006 94 T CB 2.079 70.464 68.868 -0.804 0.000 1.274 94 T HN 0.677 nan 8.240 nan 0.000 0.569 95 D N -0.295 119.775 120.400 -0.551 0.000 2.857 95 D HA 0.580 5.220 4.640 -0.000 0.000 0.227 95 D C -0.945 175.258 176.300 -0.161 0.000 1.192 95 D CA -0.402 53.405 54.000 -0.321 0.000 0.857 95 D CB 2.165 42.797 40.800 -0.280 0.000 1.645 95 D HN 0.769 nan 8.370 nan 0.000 0.482 96 V N -0.750 119.118 119.914 -0.077 0.000 2.789 96 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 96 V C 0.368 176.461 176.094 -0.003 0.000 1.073 96 V CA -0.887 61.400 62.300 -0.022 0.000 0.921 96 V CB 2.222 34.069 31.823 0.040 0.000 1.009 96 V HN 0.566 nan 8.190 nan 0.000 0.426 97 K N 2.170 122.569 120.400 -0.002 0.000 2.374 97 K HA 0.387 4.707 4.320 -0.000 0.000 0.196 97 K C -0.140 176.466 176.600 0.010 0.000 1.023 97 K CA -0.353 55.937 56.287 0.005 0.000 1.103 97 K CB -0.137 32.363 32.500 -0.000 0.000 0.848 97 K HN 0.748 nan 8.250 nan 0.000 0.528 98 I N 2.090 122.665 120.570 0.009 0.000 6.382 98 I HA -0.292 3.878 4.170 -0.000 0.000 0.126 98 I C 1.192 177.310 176.117 0.001 0.000 1.458 98 I CA 1.024 62.326 61.300 0.003 0.000 2.495 98 I CB -1.299 36.711 38.000 0.017 0.000 2.764 98 I HN 0.368 nan 8.210 nan 0.000 0.289 99 T N 0.765 115.314 114.554 -0.008 0.000 2.937 99 T HA 0.392 4.742 4.350 -0.000 0.000 0.260 99 T C 0.885 175.580 174.700 -0.007 0.000 1.051 99 T CA 0.699 62.794 62.100 -0.009 0.000 1.141 99 T CB 0.283 69.141 68.868 -0.015 0.000 0.879 99 T HN 1.072 nan 8.240 nan 0.000 0.459 100 G N 0.177 108.972 108.800 -0.010 0.000 2.742 100 G HA2 0.591 4.551 3.960 -0.000 0.000 0.296 100 G HA3 0.591 4.551 3.960 -0.000 0.000 0.296 100 G C -1.498 173.400 174.900 -0.004 0.000 1.436 100 G CA -1.024 44.072 45.100 -0.006 0.000 0.928 100 G HN 0.356 nan 8.290 nan 0.000 0.520 101 I N 2.740 123.313 120.570 0.005 0.000 2.503 101 I HA 0.194 4.364 4.170 -0.000 0.000 0.277 101 I C 0.919 177.045 176.117 0.016 0.000 1.078 101 I CA -0.649 60.661 61.300 0.016 0.000 1.184 101 I CB 1.325 39.344 38.000 0.031 0.000 1.353 101 I HN 0.534 nan 8.210 nan 0.000 0.490 102 S N 4.305 120.012 115.700 0.011 0.000 2.546 102 S HA 0.401 4.871 4.470 -0.000 0.000 0.290 102 S C 0.635 175.248 174.600 0.022 0.000 1.290 102 S CA -0.600 57.606 58.200 0.011 0.000 1.069 102 S CB 1.021 64.224 63.200 0.005 0.000 0.846 102 S HN 0.590 nan 8.310 nan 0.000 0.495 103 A N 0.000 122.832 122.820 0.020 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.053 52.037 0.027 0.000 0.836 103 A CB 0.000 19.013 19.000 0.021 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486