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 1xtn_1_B DATA FIRST_RESID 7 DATA SEQUENCE CPSVSIPSSD EHREKKKRFT VYKVLVSVGR SEWFVFRRYA EFDKLYNSLK DATA SEQUENCE KQFPAMALKI PAKRIFGDNF DPDFIKQRRA GLNEFIQNLV RYPELYNHPD DATA SEQUENCE VRAFLQMDSP RHQ 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 7 C HA 0.000 nan 4.460 nan 0.000 0.325 7 C C 0.000 174.777 174.990 -0.355 0.000 1.270 7 C CA 0.000 58.753 59.018 -0.441 0.000 1.963 7 C CB 0.000 27.535 27.740 -0.341 0.000 2.134 8 P HA 0.461 nan 4.420 nan 0.000 0.278 8 P C -0.630 176.510 177.300 -0.267 0.000 1.238 8 P CA 0.148 63.080 63.100 -0.281 0.000 0.794 8 P CB 1.559 33.129 31.700 -0.218 0.000 0.955 9 S N 1.047 116.603 115.700 -0.239 0.000 2.482 9 S HA 0.688 5.154 4.470 -0.007 0.000 0.303 9 S C -0.009 174.461 174.600 -0.216 0.000 1.091 9 S CA -0.666 57.415 58.200 -0.199 0.000 1.057 9 S CB 1.271 64.367 63.200 -0.173 0.000 1.031 9 S HN 0.518 nan 8.310 nan 0.000 0.485 10 V N -0.608 119.207 119.914 -0.165 0.000 3.130 10 V HA 1.021 5.137 4.120 -0.007 0.000 0.310 10 V C -0.486 175.545 176.094 -0.105 0.000 1.158 10 V CA -0.488 61.718 62.300 -0.157 0.000 1.029 10 V CB 1.328 33.088 31.823 -0.105 0.000 1.057 10 V HN 1.464 nan 8.190 nan 0.000 0.436 11 S N 1.329 116.972 115.700 -0.094 0.000 2.565 11 S HA 0.778 5.243 4.470 -0.007 0.000 0.269 11 S C -1.138 173.452 174.600 -0.017 0.000 1.153 11 S CA -0.772 57.397 58.200 -0.051 0.000 0.835 11 S CB 1.735 64.896 63.200 -0.066 0.000 1.122 11 S HN 1.036 nan 8.310 nan 0.000 0.462 12 I N 2.445 123.027 120.570 0.020 0.000 2.668 12 I HA 0.335 4.501 4.170 -0.007 0.000 0.276 12 I C -1.762 174.395 176.117 0.066 0.000 1.139 12 I CA -2.076 59.266 61.300 0.069 0.000 1.133 12 I CB 2.005 40.064 38.000 0.098 0.000 1.327 12 I HN 0.571 nan 8.210 nan 0.000 0.520 13 P HA -0.033 nan 4.420 nan 0.000 0.225 13 P C 0.336 177.685 177.300 0.081 0.000 1.156 13 P CA 0.931 64.065 63.100 0.056 0.000 0.787 13 P CB 0.505 32.232 31.700 0.045 0.000 0.802 14 S N -1.752 114.017 115.700 0.114 0.000 2.724 14 S HA 0.614 5.079 4.470 -0.007 0.000 0.278 14 S C -0.877 173.802 174.600 0.132 0.000 1.190 14 S CA -0.397 57.871 58.200 0.115 0.000 0.860 14 S CB 1.550 64.808 63.200 0.097 0.000 1.206 14 S HN 0.260 nan 8.310 nan 0.000 0.507 15 S N -0.479 115.263 115.700 0.070 0.000 2.588 15 S HA 0.799 5.264 4.470 -0.007 0.000 0.269 15 S C -2.412 172.192 174.600 0.007 0.000 1.157 15 S CA -0.817 57.368 58.200 -0.026 0.000 0.824 15 S CB 1.794 64.808 63.200 -0.309 0.000 1.126 15 S HN 0.804 nan 8.310 nan 0.000 0.464 16 D N 0.187 120.593 120.400 0.010 0.000 2.661 16 D HA 0.328 4.963 4.640 -0.007 0.000 0.228 16 D C -1.216 175.121 176.300 0.061 0.000 1.183 16 D CA -0.421 53.610 54.000 0.052 0.000 0.844 16 D CB 2.523 43.383 40.800 0.101 0.000 1.555 16 D HN 0.743 nan 8.370 nan 0.000 0.453 17 E N 0.738 120.955 120.200 0.028 0.000 2.331 17 E HA 0.217 4.562 4.350 -0.007 0.000 0.272 17 E C -1.087 175.481 176.600 -0.054 0.000 1.036 17 E CA -0.207 56.184 56.400 -0.015 0.000 0.864 17 E CB 0.692 30.349 29.700 -0.070 0.000 1.035 17 E HN 0.308 nan 8.360 nan 0.000 0.408 18 H N 2.008 120.789 119.070 -0.481 0.000 2.747 18 H HA 0.534 5.087 4.556 -0.006 0.000 0.371 18 H C -0.755 174.160 175.328 -0.688 0.000 1.161 18 H CA -0.601 55.070 56.048 -0.629 0.000 1.167 18 H CB 1.473 30.666 29.762 -0.948 0.000 1.732 18 H HN 0.394 nan 8.280 nan 0.000 0.544 19 R N 1.276 121.599 120.500 -0.295 0.000 2.628 19 R HA 0.431 4.767 4.340 -0.007 0.000 0.288 19 R C -1.091 175.235 176.300 0.044 0.000 0.980 19 R CA -0.770 55.259 56.100 -0.119 0.000 0.891 19 R CB 2.535 32.772 30.300 -0.105 0.000 1.188 19 R HN 0.673 nan 8.270 nan 0.000 0.450 20 E N 2.352 122.679 120.200 0.212 0.000 2.321 20 E HA 0.149 4.495 4.350 -0.007 0.000 0.281 20 E C -1.114 175.588 176.600 0.170 0.000 0.910 20 E CA -0.655 55.879 56.400 0.224 0.000 0.770 20 E CB 1.040 30.962 29.700 0.371 0.000 1.225 20 E HN 0.481 nan 8.360 nan 0.000 0.417 21 K N 3.862 124.322 120.400 0.099 0.000 3.148 21 K HA -0.278 4.037 4.320 -0.007 0.000 0.267 21 K C 0.053 176.693 176.600 0.066 0.000 0.996 21 K CA 1.096 57.426 56.287 0.071 0.000 0.737 21 K CB -1.097 31.444 32.500 0.067 0.000 1.308 21 K HN 0.862 nan 8.250 nan 0.000 0.470 22 K N -0.698 119.735 120.400 0.054 0.000 3.193 22 K HA -0.252 4.063 4.320 -0.007 0.000 0.294 22 K C -0.947 175.685 176.600 0.053 0.000 1.185 22 K CA 1.823 58.132 56.287 0.037 0.000 0.866 22 K CB -0.370 32.145 32.500 0.025 0.000 1.227 22 K HN 0.426 nan 8.250 nan 0.000 0.467 23 K N 0.779 121.241 120.400 0.103 0.000 2.221 23 K HA 0.382 4.697 4.320 -0.007 0.000 0.258 23 K C -0.397 176.333 176.600 0.216 0.000 0.944 23 K CA -0.845 55.533 56.287 0.151 0.000 0.823 23 K CB 1.569 34.175 32.500 0.177 0.000 1.113 23 K HN 0.069 nan 8.250 nan 0.000 0.431 24 R N 1.827 122.423 120.500 0.160 0.000 2.536 24 R HA 0.572 4.908 4.340 -0.007 0.000 0.279 24 R C -0.698 175.880 176.300 0.463 0.000 1.001 24 R CA -0.689 55.449 56.100 0.063 0.000 1.027 24 R CB 0.684 30.741 30.300 -0.405 0.000 1.096 24 R HN 0.539 nan 8.270 nan 0.000 0.502 25 F N -3.033 117.073 119.950 0.261 0.000 2.708 25 F HA 0.335 4.859 4.527 -0.004 0.000 0.309 25 F C -1.183 174.806 175.800 0.316 0.000 1.120 25 F CA -1.147 57.082 58.000 0.380 0.000 0.978 25 F CB 1.009 40.154 39.000 0.241 0.000 1.283 25 F HN 0.225 nan 8.300 nan 0.000 0.439 26 T N 2.297 117.096 114.554 0.409 0.000 2.856 26 T HA 0.607 4.953 4.350 -0.007 0.000 0.292 26 T C -0.651 174.067 174.700 0.029 0.000 0.980 26 T CA -0.518 61.642 62.100 0.100 0.000 1.091 26 T CB 1.522 70.366 68.868 -0.041 0.000 0.936 26 T HN 0.566 nan 8.240 nan 0.000 0.503 27 V N 4.224 124.062 119.914 -0.128 0.000 2.376 27 V HA 0.308 4.424 4.120 -0.007 0.000 0.287 27 V C -0.928 175.128 176.094 -0.064 0.000 1.015 27 V CA -1.026 61.253 62.300 -0.035 0.000 0.834 27 V CB 0.435 32.118 31.823 -0.233 0.000 1.001 27 V HN 0.791 nan 8.190 nan 0.000 0.428 28 Y N 3.163 123.634 120.300 0.285 0.000 2.359 28 Y HA 0.304 4.850 4.550 -0.007 0.000 0.330 28 Y C 0.694 176.722 175.900 0.213 0.000 1.143 28 Y CA -0.120 58.127 58.100 0.245 0.000 1.318 28 Y CB 0.734 39.351 38.460 0.261 0.000 1.234 28 Y HN 0.469 nan 8.280 nan 0.000 0.522 29 K N 3.275 123.815 120.400 0.232 0.000 2.253 29 K HA 0.518 4.834 4.320 -0.007 0.000 0.277 29 K C -1.607 174.992 176.600 -0.002 0.000 1.053 29 K CA -0.392 55.884 56.287 -0.018 0.000 0.892 29 K CB 0.580 33.124 32.500 0.075 0.000 1.102 29 K HN 0.530 nan 8.250 nan 0.000 0.469 30 V N 6.470 126.313 119.914 -0.118 0.000 2.417 30 V HA 0.309 4.425 4.120 -0.007 0.000 0.291 30 V C -0.077 175.901 176.094 -0.193 0.000 1.024 30 V CA -0.893 61.370 62.300 -0.061 0.000 0.861 30 V CB 1.393 33.221 31.823 0.007 0.000 0.985 30 V HN 0.712 nan 8.190 nan 0.000 0.436 31 L N 5.660 126.754 121.223 -0.216 0.000 2.264 31 L HA 0.574 4.910 4.340 -0.007 0.000 0.289 31 L C -0.583 176.016 176.870 -0.452 0.000 1.044 31 L CA -0.527 54.074 54.840 -0.398 0.000 0.807 31 L CB 1.510 43.362 42.059 -0.345 0.000 1.192 31 L HN 0.358 nan 8.230 nan 0.000 0.425 32 V N 2.291 121.774 119.914 -0.718 0.000 2.448 32 V HA 0.453 4.569 4.120 -0.007 0.000 0.295 32 V C -0.086 175.342 176.094 -1.111 0.000 1.025 32 V CA -0.368 61.407 62.300 -0.876 0.000 0.859 32 V CB 1.811 32.969 31.823 -1.108 0.000 0.988 32 V HN 0.781 nan 8.190 nan 0.000 0.431 33 S N 3.251 118.513 115.700 -0.730 0.000 2.532 33 S HA 0.763 5.228 4.470 -0.007 0.000 0.299 33 S C -0.709 173.653 174.600 -0.397 0.000 1.105 33 S CA -0.587 57.269 58.200 -0.573 0.000 1.018 33 S CB 2.005 64.992 63.200 -0.356 0.000 1.021 33 S HN 0.464 nan 8.310 nan 0.000 0.483 34 V N 2.980 122.743 119.914 -0.252 0.000 2.462 34 V HA 0.688 4.804 4.120 -0.007 0.000 0.288 34 V C 0.767 176.865 176.094 0.006 0.000 1.020 34 V CA 0.284 62.548 62.300 -0.060 0.000 0.857 34 V CB 0.481 32.383 31.823 0.132 0.000 1.013 34 V HN 1.247 nan 8.190 nan 0.000 0.431 35 G N 5.673 114.456 108.800 -0.028 0.000 2.536 35 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.280 35 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.280 35 G C 0.723 175.616 174.900 -0.011 0.000 1.152 35 G CA 0.471 45.567 45.100 -0.007 0.000 0.970 35 G HN 0.555 nan 8.290 nan 0.000 0.549 36 R N 1.078 121.587 120.500 0.015 0.000 2.297 36 R HA 0.321 4.657 4.340 -0.007 0.000 0.197 36 R C 0.871 177.187 176.300 0.026 0.000 0.943 36 R CA 0.846 56.953 56.100 0.012 0.000 1.038 36 R CB -0.029 30.283 30.300 0.020 0.000 0.957 36 R HN 0.355 nan 8.270 nan 0.000 0.484 37 S N 0.601 116.338 115.700 0.062 0.000 2.593 37 S HA 0.412 4.878 4.470 -0.007 0.000 0.297 37 S C -0.404 174.220 174.600 0.039 0.000 1.112 37 S CA -0.628 57.644 58.200 0.120 0.000 1.043 37 S CB 2.637 65.991 63.200 0.257 0.000 1.054 37 S HN 0.140 nan 8.310 nan 0.000 0.516 38 E N 0.557 120.778 120.200 0.035 0.000 2.352 38 E HA 0.541 4.886 4.350 -0.007 0.000 0.280 38 E C -1.998 174.531 176.600 -0.118 0.000 0.930 38 E CA -0.788 55.458 56.400 -0.258 0.000 0.765 38 E CB 1.304 30.823 29.700 -0.303 0.000 1.219 38 E HN 0.691 nan 8.360 nan 0.000 0.434 39 W N 2.510 123.569 121.300 -0.400 0.000 3.018 39 W HA 0.695 5.349 4.660 -0.009 0.000 0.352 39 W C -1.929 174.309 176.519 -0.467 0.000 1.230 39 W CA -1.042 56.058 57.345 -0.409 0.000 1.162 39 W CB 0.438 29.545 29.460 -0.588 0.000 1.483 39 W HN 0.246 nan 8.180 nan 0.000 0.584 40 F N 1.429 121.434 119.950 0.092 0.000 2.450 40 F HA 0.712 5.235 4.527 -0.008 0.000 0.332 40 F C -0.054 175.728 175.800 -0.030 0.000 1.093 40 F CA -1.398 56.540 58.000 -0.103 0.000 1.003 40 F CB 1.565 40.486 39.000 -0.132 0.000 1.151 40 F HN 0.123 nan 8.300 nan 0.000 0.474 41 V N 3.121 122.974 119.914 -0.101 0.000 2.656 41 V HA 0.433 4.549 4.120 -0.007 0.000 0.307 41 V C -1.030 174.868 176.094 -0.326 0.000 1.051 41 V CA -1.006 61.263 62.300 -0.052 0.000 0.893 41 V CB 1.952 33.767 31.823 -0.012 0.000 0.999 41 V HN 0.484 nan 8.190 nan 0.000 0.426 42 F N 4.715 124.710 119.950 0.076 0.000 2.402 42 F HA 0.730 5.253 4.527 -0.008 0.000 0.355 42 F C 0.489 176.300 175.800 0.019 0.000 1.123 42 F CA -0.558 57.488 58.000 0.075 0.000 1.021 42 F CB 1.397 40.443 39.000 0.077 0.000 1.160 42 F HN 0.203 nan 8.300 nan 0.000 0.451 43 R N 2.656 123.291 120.500 0.225 0.000 2.673 43 R HA 0.484 4.820 4.340 -0.007 0.000 0.281 43 R C -0.468 176.150 176.300 0.529 0.000 0.991 43 R CA -0.994 55.222 56.100 0.193 0.000 0.896 43 R CB 2.693 32.864 30.300 -0.216 0.000 1.201 43 R HN 0.771 nan 8.270 nan 0.000 0.457 44 R N 0.494 121.270 120.500 0.460 0.000 2.549 44 R HA 0.215 4.551 4.340 -0.007 0.000 0.267 44 R C 0.705 177.429 176.300 0.707 0.000 1.045 44 R CA -0.637 55.812 56.100 0.583 0.000 1.115 44 R CB 0.394 30.947 30.300 0.423 0.000 1.121 44 R HN 0.607 nan 8.270 nan 0.000 0.543 45 Y N 1.295 121.924 120.300 0.548 0.000 2.151 45 Y HA -0.292 4.255 4.550 -0.005 0.000 0.284 45 Y C 2.361 178.443 175.900 0.303 0.000 1.166 45 Y CA 2.556 60.882 58.100 0.375 0.000 1.163 45 Y CB -0.462 38.122 38.460 0.207 0.000 0.974 45 Y HN 0.851 nan 8.280 nan 0.000 0.511 46 A N 0.197 123.199 122.820 0.304 0.000 1.986 46 A HA -0.253 4.063 4.320 -0.007 0.000 0.220 46 A C 2.036 179.665 177.584 0.075 0.000 1.171 46 A CA 2.107 54.223 52.037 0.131 0.000 0.640 46 A CB -0.671 18.400 19.000 0.119 0.000 0.811 46 A HN 0.705 nan 8.150 nan 0.000 0.451 47 E N -1.432 118.865 120.200 0.163 0.000 2.112 47 E HA -0.080 4.266 4.350 -0.007 0.000 0.190 47 E C 1.616 178.304 176.600 0.147 0.000 0.979 47 E CA 0.897 57.402 56.400 0.175 0.000 0.814 47 E CB -0.256 29.572 29.700 0.213 0.000 0.762 47 E HN 0.715 nan 8.360 nan 0.000 0.460 48 F N 1.563 121.555 119.950 0.069 0.000 2.146 48 F HA -0.173 4.349 4.527 -0.008 0.000 0.298 48 F C 2.192 177.778 175.800 -0.356 0.000 1.096 48 F CA 1.519 59.430 58.000 -0.148 0.000 1.275 48 F CB -0.216 38.644 39.000 -0.235 0.000 1.008 48 F HN -0.002 nan 8.300 nan 0.000 0.480 49 D N 0.355 120.585 120.400 -0.283 0.000 2.104 49 D HA -0.237 4.399 4.640 -0.007 0.000 0.194 49 D C 2.171 178.440 176.300 -0.052 0.000 0.994 49 D CA 1.507 55.328 54.000 -0.299 0.000 0.830 49 D CB -0.160 40.429 40.800 -0.353 0.000 0.959 49 D HN 0.135 nan 8.370 nan 0.000 0.452 50 K N -0.536 119.849 120.400 -0.026 0.000 2.097 50 K HA -0.151 4.165 4.320 -0.007 0.000 0.206 50 K C 2.085 178.690 176.600 0.007 0.000 1.049 50 K CA 0.912 57.207 56.287 0.013 0.000 0.933 50 K CB -0.218 32.302 32.500 0.034 0.000 0.717 50 K HN 0.202 nan 8.250 nan 0.000 0.442 51 L N 0.573 121.780 121.223 -0.026 0.000 2.109 51 L HA -0.114 4.222 4.340 -0.007 0.000 0.207 51 L C 2.141 179.032 176.870 0.035 0.000 1.086 51 L CA 1.522 56.328 54.840 -0.056 0.000 0.760 51 L CB -0.723 41.168 42.059 -0.280 0.000 0.910 51 L HN 0.303 nan 8.230 nan 0.000 0.437 52 Y N 0.226 120.466 120.300 -0.101 0.000 2.163 52 Y HA -0.232 4.317 4.550 -0.001 0.000 0.288 52 Y C 2.214 178.074 175.900 -0.066 0.000 1.136 52 Y CA 2.218 60.258 58.100 -0.100 0.000 1.147 52 Y CB -0.537 37.669 38.460 -0.422 0.000 0.987 52 Y HN 0.366 nan 8.280 nan 0.000 0.509 53 N N -0.578 118.067 118.700 -0.092 0.000 2.058 53 N HA -0.242 4.494 4.740 -0.007 0.000 0.191 53 N C 2.091 177.508 175.510 -0.155 0.000 1.037 53 N CA 1.325 54.264 53.050 -0.185 0.000 0.848 53 N CB -0.392 38.082 38.487 -0.022 0.000 1.021 53 N HN 0.368 nan 8.380 nan 0.000 0.422 54 S N 1.176 116.833 115.700 -0.073 0.000 2.359 54 S HA -0.116 4.350 4.470 -0.007 0.000 0.223 54 S C 1.928 176.496 174.600 -0.052 0.000 1.039 54 S CA 1.038 59.212 58.200 -0.042 0.000 1.042 54 S CB -0.410 62.782 63.200 -0.012 0.000 0.915 54 S HN 0.226 nan 8.310 nan 0.000 0.439 55 L N 0.896 122.074 121.223 -0.074 0.000 2.083 55 L HA -0.068 4.268 4.340 -0.007 0.000 0.209 55 L C 2.786 179.674 176.870 0.030 0.000 1.083 55 L CA 1.639 56.468 54.840 -0.019 0.000 0.752 55 L CB -0.476 41.531 42.059 -0.088 0.000 0.899 55 L HN 0.396 nan 8.230 nan 0.000 0.433 56 K N 0.788 121.086 120.400 -0.170 0.000 2.097 56 K HA -0.201 4.115 4.320 -0.007 0.000 0.205 56 K C 1.382 177.913 176.600 -0.116 0.000 1.050 56 K CA 1.117 57.275 56.287 -0.215 0.000 0.938 56 K CB 0.149 32.333 32.500 -0.526 0.000 0.718 56 K HN -0.140 nan 8.250 nan 0.000 0.442 57 K N 0.943 121.278 120.400 -0.109 0.000 3.165 57 K HA 0.000 4.316 4.320 -0.007 0.000 0.270 57 K C 0.385 176.933 176.600 -0.087 0.000 1.111 57 K CA 0.177 56.413 56.287 -0.085 0.000 1.216 57 K CB 0.014 32.471 32.500 -0.072 0.000 1.229 57 K HN 0.313 nan 8.250 nan 0.000 0.435 58 Q N -1.163 118.571 119.800 -0.109 0.000 1.647 58 Q HA 0.102 4.438 4.340 -0.007 0.000 0.172 58 Q C -0.753 174.897 176.000 -0.583 0.000 0.646 58 Q CA 0.067 55.682 55.803 -0.312 0.000 0.718 58 Q CB 0.291 28.852 28.738 -0.296 0.000 1.190 58 Q HN 0.232 nan 8.270 nan 0.000 0.379 59 F N 2.091 121.993 119.950 -0.080 0.000 2.623 59 F HA 0.421 4.946 4.527 -0.004 0.000 0.361 59 F C -1.934 173.815 175.800 -0.085 0.000 1.469 59 F CA -1.544 56.410 58.000 -0.077 0.000 1.126 59 F CB 1.273 40.215 39.000 -0.096 0.000 1.221 59 F HN 0.032 nan 8.300 nan 0.000 0.536 60 P HA -0.235 nan 4.420 nan 0.000 0.221 60 P C 1.246 178.555 177.300 0.014 0.000 1.141 60 P CA 1.465 64.564 63.100 -0.002 0.000 0.794 60 P CB 0.301 31.983 31.700 -0.029 0.000 0.764 61 A N -1.573 121.269 122.820 0.036 0.000 2.178 61 A HA 0.102 4.418 4.320 -0.007 0.000 0.211 61 A C 2.108 179.705 177.584 0.021 0.000 1.157 61 A CA 0.372 52.428 52.037 0.031 0.000 0.780 61 A CB -0.817 18.206 19.000 0.039 0.000 0.828 61 A HN 0.047 nan 8.150 nan 0.000 0.476 62 M N -0.765 118.848 119.600 0.022 0.000 2.296 62 M HA 0.239 4.715 4.480 -0.007 0.000 0.265 62 M C 1.049 177.307 176.300 -0.071 0.000 1.064 62 M CA 0.985 56.240 55.300 -0.074 0.000 1.109 62 M CB -0.586 31.941 32.600 -0.121 0.000 1.396 62 M HN 0.983 nan 8.290 nan 0.000 0.430 63 A N 0.768 123.579 122.820 -0.015 0.000 2.108 63 A HA -0.156 4.159 4.320 -0.007 0.000 0.270 63 A C -0.494 177.113 177.584 0.038 0.000 1.390 63 A CA 0.188 52.233 52.037 0.013 0.000 0.729 63 A CB -2.421 16.585 19.000 0.011 0.000 1.185 63 A HN 0.449 nan 8.150 nan 0.000 0.318 64 L N 0.469 121.748 121.223 0.093 0.000 2.289 64 L HA 0.730 5.066 4.340 -0.007 0.000 0.285 64 L C 0.659 177.737 176.870 0.347 0.000 1.049 64 L CA 0.142 55.119 54.840 0.228 0.000 0.804 64 L CB 1.486 43.717 42.059 0.287 0.000 1.195 64 L HN 0.778 nan 8.230 nan 0.000 0.428 65 K N 4.230 124.778 120.400 0.247 0.000 2.270 65 K HA 0.805 5.120 4.320 -0.007 0.000 0.255 65 K C -1.145 175.359 176.600 -0.161 0.000 0.936 65 K CA -0.458 55.870 56.287 0.068 0.000 0.809 65 K CB 2.471 34.995 32.500 0.040 0.000 1.131 65 K HN 0.694 nan 8.250 nan 0.000 0.427 66 I N 3.310 123.595 120.570 -0.475 0.000 2.619 66 I HA 0.486 4.652 4.170 -0.007 0.000 0.292 66 I C -2.217 173.677 176.117 -0.372 0.000 1.100 66 I CA -2.465 58.437 61.300 -0.664 0.000 1.043 66 I CB 2.711 39.929 38.000 -1.305 0.000 1.239 66 I HN 0.670 nan 8.210 nan 0.000 0.420 67 P HA 0.157 nan 4.420 nan 0.000 0.267 67 P C -0.641 176.629 177.300 -0.050 0.000 1.200 67 P CA -0.255 62.766 63.100 -0.131 0.000 0.772 67 P CB 0.745 32.352 31.700 -0.154 0.000 0.855 68 A N 3.013 125.810 122.820 -0.038 0.000 2.313 68 A HA 0.241 4.557 4.320 -0.007 0.000 0.261 68 A C 0.458 178.033 177.584 -0.015 0.000 1.090 68 A CA -0.473 51.565 52.037 0.003 0.000 0.807 68 A CB 0.051 19.050 19.000 -0.001 0.000 1.055 68 A HN 0.516 nan 8.150 nan 0.000 0.492 69 K N -0.362 120.039 120.400 0.002 0.000 2.276 69 K HA 0.270 4.585 4.320 -0.007 0.000 0.259 69 K C 0.013 176.569 176.600 -0.072 0.000 1.001 69 K CA 0.054 56.294 56.287 -0.078 0.000 0.927 69 K CB 0.480 32.975 32.500 -0.007 0.000 0.969 69 K HN 0.605 nan 8.250 nan 0.000 0.490 70 R N 2.843 123.262 120.500 -0.134 0.000 2.337 70 R HA 0.167 4.502 4.340 -0.007 0.000 0.319 70 R C 0.666 176.827 176.300 -0.231 0.000 0.954 70 R CA -0.207 55.770 56.100 -0.205 0.000 0.840 70 R CB 0.320 30.341 30.300 -0.466 0.000 1.164 70 R HN 0.792 nan 8.270 nan 0.000 0.472 71 I N 0.146 120.589 120.570 -0.212 0.000 3.265 71 I HA 0.422 4.587 4.170 -0.007 0.000 0.282 71 I C -0.814 174.896 176.117 -0.678 0.000 1.207 71 I CA 0.022 61.094 61.300 -0.381 0.000 1.449 71 I CB 0.413 38.202 38.000 -0.351 0.000 1.121 71 I HN 0.241 nan 8.210 nan 0.000 0.442 72 F N 1.810 121.700 119.950 -0.100 0.000 2.540 72 F HA 0.816 5.339 4.527 -0.007 0.000 0.317 72 F C 0.510 176.226 175.800 -0.140 0.000 1.104 72 F CA -0.319 57.627 58.000 -0.091 0.000 0.913 72 F CB 1.785 40.747 39.000 -0.063 0.000 1.170 72 F HN 0.247 nan 8.300 nan 0.000 0.450 73 G N 1.958 110.760 108.800 0.004 0.000 2.392 73 G HA2 0.120 4.075 3.960 -0.007 0.000 0.677 73 G HA3 0.120 4.075 3.960 -0.007 0.000 0.677 73 G C -2.129 172.669 174.900 -0.171 0.000 1.334 73 G CA -1.274 43.764 45.100 -0.103 0.000 0.961 73 G HN 0.632 nan 8.290 nan 0.000 0.616 74 D N -0.327 119.965 120.400 -0.180 0.000 2.339 74 D HA 0.313 4.949 4.640 -0.007 0.000 0.241 74 D C 1.248 177.350 176.300 -0.330 0.000 1.183 74 D CA -0.496 53.424 54.000 -0.133 0.000 0.859 74 D CB 1.051 41.837 40.800 -0.023 0.000 1.067 74 D HN 0.355 nan 8.370 nan 0.000 0.484 75 N N 2.522 120.991 118.700 -0.384 0.000 2.512 75 N HA -0.044 4.691 4.740 -0.007 0.000 0.183 75 N C 0.315 175.373 175.510 -0.753 0.000 1.073 75 N CA 0.677 53.324 53.050 -0.672 0.000 0.911 75 N CB 0.008 38.087 38.487 -0.680 0.000 0.964 75 N HN 0.360 nan 8.380 nan 0.000 0.447 76 F N -0.967 119.020 119.950 0.061 0.000 2.654 76 F HA 0.251 4.774 4.527 -0.007 0.000 0.303 76 F C 0.231 176.096 175.800 0.109 0.000 1.099 76 F CA -0.915 57.149 58.000 0.106 0.000 1.270 76 F CB -0.017 39.015 39.000 0.053 0.000 1.024 76 F HN -0.126 nan 8.300 nan 0.000 0.548 77 D N 3.295 123.799 120.400 0.172 0.000 2.434 77 D HA 0.012 4.647 4.640 -0.007 0.000 0.252 77 D C -1.237 175.174 176.300 0.186 0.000 1.185 77 D CA -1.527 52.566 54.000 0.155 0.000 0.886 77 D CB 1.062 41.926 40.800 0.106 0.000 1.148 77 D HN -0.068 nan 8.370 nan 0.000 0.483 78 P HA -0.230 nan 4.420 nan 0.000 0.216 78 P C 0.571 177.926 177.300 0.091 0.000 1.154 78 P CA 1.548 64.713 63.100 0.108 0.000 0.865 78 P CB 0.004 31.752 31.700 0.079 0.000 0.789 79 D N -1.698 118.759 120.400 0.094 0.000 2.347 79 D HA -0.118 4.518 4.640 -0.007 0.000 0.213 79 D C 1.880 178.226 176.300 0.078 0.000 0.985 79 D CA -0.026 54.015 54.000 0.069 0.000 0.879 79 D CB -1.314 39.519 40.800 0.056 0.000 0.919 79 D HN 0.204 nan 8.370 nan 0.000 0.526 80 F N 1.249 121.193 119.950 -0.009 0.000 2.128 80 F HA 0.041 4.563 4.527 -0.009 0.000 0.295 80 F C 1.864 177.649 175.800 -0.026 0.000 1.100 80 F CA 1.140 59.120 58.000 -0.033 0.000 1.260 80 F CB -0.030 38.934 39.000 -0.059 0.000 1.009 80 F HN -0.126 nan 8.300 nan 0.000 0.476 81 I N 0.846 121.322 120.570 -0.156 0.000 2.286 81 I HA -0.290 3.875 4.170 -0.007 0.000 0.248 81 I C 2.513 178.563 176.117 -0.111 0.000 1.115 81 I CA 1.595 62.788 61.300 -0.177 0.000 1.392 81 I CB -0.618 37.405 38.000 0.038 0.000 1.065 81 I HN 0.180 nan 8.210 nan 0.000 0.418 82 K N 0.922 121.288 120.400 -0.057 0.000 2.097 82 K HA -0.246 4.069 4.320 -0.007 0.000 0.206 82 K C 2.183 178.728 176.600 -0.091 0.000 1.049 82 K CA 1.480 57.746 56.287 -0.034 0.000 0.933 82 K CB -0.040 32.457 32.500 -0.005 0.000 0.717 82 K HN 0.329 nan 8.250 nan 0.000 0.442 83 Q N 0.422 120.132 119.800 -0.150 0.000 2.083 83 Q HA -0.152 4.183 4.340 -0.007 0.000 0.198 83 Q C 2.241 178.091 176.000 -0.251 0.000 0.969 83 Q CA 1.214 56.918 55.803 -0.166 0.000 0.838 83 Q CB 0.027 28.681 28.738 -0.140 0.000 0.900 83 Q HN 0.282 nan 8.270 nan 0.000 0.436 84 R N 0.306 120.554 120.500 -0.419 0.000 2.092 84 R HA -0.162 4.174 4.340 -0.007 0.000 0.231 84 R C 2.282 178.349 176.300 -0.388 0.000 1.119 84 R CA 1.502 57.327 56.100 -0.459 0.000 0.970 84 R CB -0.162 29.732 30.300 -0.678 0.000 0.864 84 R HN 0.082 nan 8.270 nan 0.000 0.440 85 R N 0.173 120.514 120.500 -0.266 0.000 2.073 85 R HA -0.119 4.216 4.340 -0.007 0.000 0.234 85 R C 2.165 178.344 176.300 -0.203 0.000 1.134 85 R CA 1.745 57.702 56.100 -0.238 0.000 0.952 85 R CB -0.417 29.911 30.300 0.046 0.000 0.850 85 R HN 0.330 nan 8.270 nan 0.000 0.433 86 A N 0.085 122.824 122.820 -0.135 0.000 1.908 86 A HA -0.092 4.224 4.320 -0.007 0.000 0.218 86 A C 2.363 179.879 177.584 -0.113 0.000 1.181 86 A CA 1.786 53.765 52.037 -0.097 0.000 0.627 86 A CB -1.301 17.656 19.000 -0.072 0.000 0.818 86 A HN 0.612 nan 8.150 nan 0.000 0.445 87 G N -0.352 108.355 108.800 -0.156 0.000 2.408 87 G HA2 -0.124 3.832 3.960 -0.007 0.000 0.217 87 G HA3 -0.124 3.832 3.960 -0.007 0.000 0.217 87 G C 1.540 176.346 174.900 -0.156 0.000 1.150 87 G CA 0.979 45.992 45.100 -0.144 0.000 0.776 87 G HN 0.438 nan 8.290 nan 0.000 0.542 88 L N 0.474 121.519 121.223 -0.295 0.000 2.093 88 L HA -0.082 4.253 4.340 -0.007 0.000 0.208 88 L C 2.695 179.515 176.870 -0.082 0.000 1.085 88 L CA 1.046 55.666 54.840 -0.367 0.000 0.755 88 L CB -0.418 41.047 42.059 -0.990 0.000 0.904 88 L HN 0.316 nan 8.230 nan 0.000 0.435 89 N N 0.744 119.388 118.700 -0.093 0.000 2.120 89 N HA -0.232 4.504 4.740 -0.007 0.000 0.188 89 N C 1.658 177.180 175.510 0.021 0.000 1.024 89 N CA 1.687 54.735 53.050 -0.003 0.000 0.852 89 N CB 0.123 38.596 38.487 -0.024 0.000 1.003 89 N HN 0.546 nan 8.380 nan 0.000 0.424 90 E N -0.475 119.734 120.200 0.014 0.000 2.274 90 E HA -0.162 4.183 4.350 -0.007 0.000 0.194 90 E C 1.838 178.476 176.600 0.063 0.000 0.996 90 E CA 0.469 56.883 56.400 0.024 0.000 0.840 90 E CB -0.599 29.109 29.700 0.014 0.000 0.772 90 E HN 0.425 nan 8.360 nan 0.000 0.491 91 F N 2.441 122.360 119.950 -0.053 0.000 2.146 91 F HA -0.080 4.441 4.527 -0.010 0.000 0.298 91 F C 1.928 177.723 175.800 -0.008 0.000 1.096 91 F CA 0.978 58.954 58.000 -0.040 0.000 1.275 91 F CB -0.004 38.958 39.000 -0.065 0.000 1.008 91 F HN -0.107 nan 8.300 nan 0.000 0.480 92 I N 0.605 121.077 120.570 -0.164 0.000 2.546 92 I HA -0.173 3.993 4.170 -0.007 0.000 0.255 92 I C 2.104 178.114 176.117 -0.179 0.000 1.163 92 I CA 0.871 62.011 61.300 -0.267 0.000 1.457 92 I CB -1.285 36.732 38.000 0.029 0.000 1.092 92 I HN 0.280 nan 8.210 nan 0.000 0.434 93 Q N 0.272 120.017 119.800 -0.092 0.000 2.119 93 Q HA -0.157 4.178 4.340 -0.007 0.000 0.201 93 Q C 1.965 177.941 176.000 -0.040 0.000 0.972 93 Q CA 0.955 56.727 55.803 -0.051 0.000 0.847 93 Q CB -0.758 27.967 28.738 -0.022 0.000 0.903 93 Q HN 0.521 nan 8.270 nan 0.000 0.433 94 N N 0.985 119.637 118.700 -0.081 0.000 2.166 94 N HA -0.116 4.619 4.740 -0.007 0.000 0.186 94 N C 1.784 177.234 175.510 -0.100 0.000 1.019 94 N CA 0.809 53.819 53.050 -0.066 0.000 0.856 94 N CB -0.008 38.414 38.487 -0.108 0.000 0.993 94 N HN 0.249 nan 8.380 nan 0.000 0.426 95 L N 0.681 121.771 121.223 -0.222 0.000 2.044 95 L HA -0.087 4.248 4.340 -0.007 0.000 0.205 95 L C 2.377 179.290 176.870 0.071 0.000 1.075 95 L CA 1.084 55.817 54.840 -0.179 0.000 0.747 95 L CB -0.709 41.162 42.059 -0.313 0.000 0.903 95 L HN 0.051 nan 8.230 nan 0.000 0.435 96 V N -2.742 117.203 119.914 0.052 0.000 3.305 96 V HA -0.117 3.998 4.120 -0.007 0.000 0.269 96 V C 2.296 178.498 176.094 0.181 0.000 1.157 96 V CA 1.099 63.450 62.300 0.085 0.000 1.157 96 V CB -0.912 30.855 31.823 -0.095 0.000 0.772 96 V HN 0.402 nan 8.190 nan 0.000 0.498 97 R N -0.944 119.691 120.500 0.225 0.000 2.200 97 R HA 0.116 4.452 4.340 -0.007 0.000 0.208 97 R C -0.278 176.133 176.300 0.184 0.000 1.033 97 R CA 0.409 56.631 56.100 0.203 0.000 1.000 97 R CB 0.192 30.647 30.300 0.259 0.000 0.906 97 R HN 0.585 nan 8.270 nan 0.000 0.462 98 Y N 0.113 120.462 120.300 0.081 0.000 2.331 98 Y HA 0.303 4.850 4.550 -0.005 0.000 0.334 98 Y C -1.679 174.037 175.900 -0.307 0.000 0.960 98 Y CA -3.208 54.859 58.100 -0.055 0.000 1.130 98 Y CB 1.937 40.324 38.460 -0.123 0.000 1.164 98 Y HN -0.052 nan 8.280 nan 0.000 0.458 99 P HA -0.209 nan 4.420 nan 0.000 0.218 99 P C 0.625 177.540 177.300 -0.640 0.000 1.148 99 P CA 1.797 64.201 63.100 -1.159 0.000 0.822 99 P CB 0.379 31.766 31.700 -0.521 0.000 0.784 100 E N 0.035 120.075 120.200 -0.266 0.000 2.204 100 E HA -0.110 4.236 4.350 -0.007 0.000 0.195 100 E C 2.139 178.635 176.600 -0.173 0.000 0.990 100 E CA 0.791 57.119 56.400 -0.120 0.000 0.821 100 E CB -0.814 28.894 29.700 0.015 0.000 0.750 100 E HN 0.297 nan 8.360 nan 0.000 0.477 101 L N 0.174 121.234 121.223 -0.272 0.000 2.189 101 L HA -0.018 4.318 4.340 -0.007 0.000 0.199 101 L C 2.650 179.469 176.870 -0.085 0.000 1.074 101 L CA 0.822 55.495 54.840 -0.279 0.000 0.783 101 L CB -0.546 41.313 42.059 -0.333 0.000 0.955 101 L HN 0.202 nan 8.230 nan 0.000 0.460 102 Y N -1.558 118.727 120.300 -0.026 0.000 2.632 102 Y HA 0.078 4.623 4.550 -0.007 0.000 0.301 102 Y C 1.765 177.697 175.900 0.053 0.000 1.172 102 Y CA 0.240 58.345 58.100 0.008 0.000 1.328 102 Y CB -0.686 37.775 38.460 0.002 0.000 1.016 102 Y HN 0.149 nan 8.280 nan 0.000 0.529 103 N N -0.286 118.395 118.700 -0.032 0.000 2.282 103 N HA -0.039 4.697 4.740 -0.007 0.000 0.185 103 N C -0.363 175.194 175.510 0.078 0.000 1.099 103 N CA 0.132 53.205 53.050 0.037 0.000 0.878 103 N CB -0.265 38.173 38.487 -0.081 0.000 0.993 103 N HN 0.523 nan 8.380 nan 0.000 0.481 104 H N 3.287 122.356 119.070 -0.001 0.000 2.964 104 H HA 0.034 4.583 4.556 -0.012 0.000 0.328 104 H C -1.117 174.248 175.328 0.061 0.000 1.030 104 H CA -0.942 55.129 56.048 0.038 0.000 1.445 104 H CB 1.294 31.070 29.762 0.023 0.000 1.449 104 H HN 0.005 nan 8.280 nan 0.000 0.581 105 P HA -0.228 nan 4.420 nan 0.000 0.217 105 P C 0.547 177.979 177.300 0.219 0.000 1.148 105 P CA 1.357 64.493 63.100 0.059 0.000 0.834 105 P CB 0.441 32.108 31.700 -0.056 0.000 0.783 106 D N -0.557 120.126 120.400 0.472 0.000 2.149 106 D HA -0.064 4.572 4.640 -0.007 0.000 0.201 106 D C 2.130 178.568 176.300 0.230 0.000 0.972 106 D CA 0.733 54.917 54.000 0.307 0.000 0.835 106 D CB -0.564 40.379 40.800 0.237 0.000 0.966 106 D HN 0.060 nan 8.370 nan 0.000 0.476 107 V N 1.110 121.152 119.914 0.213 0.000 2.379 107 V HA -0.155 3.960 4.120 -0.007 0.000 0.245 107 V C 2.419 178.656 176.094 0.238 0.000 1.044 107 V CA 1.298 63.690 62.300 0.152 0.000 1.036 107 V CB -0.300 31.567 31.823 0.073 0.000 0.664 107 V HN 0.099 nan 8.190 nan 0.000 0.453 108 R N 0.356 120.989 120.500 0.221 0.000 2.092 108 R HA -0.079 4.257 4.340 -0.007 0.000 0.231 108 R C 2.404 178.823 176.300 0.197 0.000 1.119 108 R CA 1.430 57.655 56.100 0.208 0.000 0.970 108 R CB -0.529 29.871 30.300 0.168 0.000 0.864 108 R HN 0.525 nan 8.270 nan 0.000 0.440 109 A N 0.715 123.645 122.820 0.183 0.000 1.929 109 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 109 A C 1.921 179.611 177.584 0.176 0.000 1.176 109 A CA 0.807 52.932 52.037 0.148 0.000 0.628 109 A CB -0.554 18.523 19.000 0.128 0.000 0.816 109 A HN 0.323 nan 8.150 nan 0.000 0.444 110 F N 0.606 120.594 119.950 0.063 0.000 2.095 110 F HA -0.113 4.410 4.527 -0.006 0.000 0.298 110 F C 1.536 177.371 175.800 0.059 0.000 1.104 110 F CA 1.736 59.751 58.000 0.025 0.000 1.232 110 F CB -0.088 38.900 39.000 -0.020 0.000 0.987 110 F HN 0.114 nan 8.300 nan 0.000 0.475 111 L N 0.150 121.516 121.223 0.238 0.000 2.611 111 L HA 0.082 4.418 4.340 -0.007 0.000 0.229 111 L C 0.520 177.622 176.870 0.386 0.000 1.137 111 L CA 0.161 55.136 54.840 0.224 0.000 0.901 111 L CB -0.781 41.433 42.059 0.258 0.000 1.098 111 L HN 0.199 nan 8.230 nan 0.000 0.456 112 Q N -0.598 119.354 119.800 0.254 0.000 2.434 112 Q HA -0.272 4.064 4.340 -0.007 0.000 0.299 112 Q C 1.126 177.249 176.000 0.205 0.000 1.286 112 Q CA 0.576 56.496 55.803 0.195 0.000 0.872 112 Q CB -1.266 27.597 28.738 0.208 0.000 1.193 112 Q HN 0.597 nan 8.270 nan 0.000 0.466 113 M N -0.727 119.037 119.600 0.274 0.000 2.492 113 M HA -0.071 4.405 4.480 -0.007 0.000 0.262 113 M C 0.581 176.918 176.300 0.061 0.000 1.090 113 M CA 0.981 56.447 55.300 0.277 0.000 1.110 113 M CB 0.338 33.132 32.600 0.323 0.000 1.407 113 M HN 0.094 nan 8.290 nan 0.000 0.470 114 D N -0.043 120.363 120.400 0.011 0.000 2.402 114 D HA 0.092 4.728 4.640 -0.007 0.000 0.216 114 D C 0.479 176.708 176.300 -0.118 0.000 1.128 114 D CA 0.142 54.122 54.000 -0.034 0.000 0.833 114 D CB 0.298 41.102 40.800 0.008 0.000 0.971 114 D HN 0.187 nan 8.370 nan 0.000 0.503 115 S N 1.309 116.864 115.700 -0.242 0.000 2.579 115 S HA 0.150 4.616 4.470 -0.007 0.000 0.275 115 S C -1.059 173.356 174.600 -0.308 0.000 1.345 115 S CA -0.854 57.142 58.200 -0.341 0.000 1.031 115 S CB 2.095 64.897 63.200 -0.663 0.000 0.892 115 S HN -0.120 nan 8.310 nan 0.000 0.529 116 P HA -0.199 nan 4.420 nan 0.000 0.214 116 P C 1.637 178.828 177.300 -0.183 0.000 1.163 116 P CA 1.113 64.117 63.100 -0.161 0.000 0.883 116 P CB -0.076 31.554 31.700 -0.116 0.000 0.788 117 R N 0.071 120.428 120.500 -0.239 0.000 2.143 117 R HA -0.219 4.116 4.340 -0.007 0.000 0.239 117 R C 2.467 178.697 176.300 -0.116 0.000 1.126 117 R CA 2.288 58.284 56.100 -0.174 0.000 0.927 117 R CB -1.113 29.067 30.300 -0.201 0.000 0.860 117 R HN 0.373 nan 8.270 nan 0.000 0.433 118 H N 0.150 119.015 119.070 -0.342 0.000 2.561 118 H HA 0.037 4.589 4.556 -0.008 0.000 0.278 118 H C 0.326 175.472 175.328 -0.303 0.000 1.014 118 H CA 0.166 55.904 56.048 -0.516 0.000 1.211 118 H CB 0.075 29.043 29.762 -1.324 0.000 1.365 118 H HN 0.345 nan 8.280 nan 0.000 0.594 119 Q N 0.000 119.731 119.800 -0.115 0.000 2.315 119 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 119 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 119 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481