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 3fih_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 0.000 176.391 176.300 0.151 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 R N -0.585 120.046 120.500 0.217 0.000 2.774 2 R HA 0.660 5.001 4.340 0.000 0.000 0.272 2 R C -1.530 174.961 176.300 0.320 0.000 1.000 2 R CA -0.985 55.240 56.100 0.208 0.000 0.906 2 R CB 1.799 32.165 30.300 0.109 0.000 1.227 2 R HN 0.816 nan 8.270 nan 0.000 0.468 3 H N 0.492 119.606 119.070 0.075 0.000 2.496 3 H HA 0.444 5.000 4.556 0.000 0.000 0.342 3 H C -1.129 174.120 175.328 -0.131 0.000 1.170 3 H CA -0.584 55.541 56.048 0.129 0.000 1.274 3 H CB 1.162 30.962 29.762 0.063 0.000 1.538 3 H HN 0.595 nan 8.280 nan 0.000 0.542 4 Y N 0.571 120.573 120.300 -0.498 0.000 2.558 4 Y HA 0.122 4.672 4.550 0.000 0.000 0.333 4 Y C -0.932 174.588 175.900 -0.633 0.000 1.125 4 Y CA -1.025 56.846 58.100 -0.382 0.000 1.039 4 Y CB 1.984 40.359 38.460 -0.141 0.000 1.331 4 Y HN 0.586 nan 8.280 nan 0.000 0.456 5 E N 2.967 123.074 120.200 -0.154 0.000 2.155 5 E HA 0.461 4.811 4.350 0.000 0.000 0.264 5 E C -1.222 175.407 176.600 0.049 0.000 0.886 5 E CA -0.422 55.938 56.400 -0.066 0.000 0.752 5 E CB 1.131 30.817 29.700 -0.023 0.000 1.133 5 E HN 0.300 nan 8.360 nan 0.000 0.414 6 I N 3.511 124.142 120.570 0.102 0.000 2.330 6 I HA 0.313 4.483 4.170 0.000 0.000 0.286 6 I C -0.458 175.808 176.117 0.248 0.000 1.025 6 I CA -0.879 60.495 61.300 0.123 0.000 1.197 6 I CB 0.813 38.855 38.000 0.069 0.000 1.358 6 I HN 0.257 nan 8.210 nan 0.000 0.467 7 V N 9.273 129.330 119.914 0.238 0.000 2.443 7 V HA 0.700 4.820 4.120 0.000 0.000 0.293 7 V C -1.093 175.151 176.094 0.251 0.000 1.021 7 V CA -0.411 62.034 62.300 0.241 0.000 0.848 7 V CB 1.401 33.305 31.823 0.135 0.000 0.998 7 V HN 0.530 nan 8.190 nan 0.000 0.424 8 F N 4.340 124.197 119.950 -0.156 0.000 2.613 8 F HA 0.892 5.419 4.527 0.000 0.000 0.310 8 F C -1.049 174.598 175.800 -0.255 0.000 1.085 8 F CA -1.330 56.508 58.000 -0.269 0.000 0.945 8 F CB 2.067 40.756 39.000 -0.520 0.000 1.298 8 F HN 0.380 nan 8.300 nan 0.000 0.455 9 M N 3.507 122.969 119.600 -0.230 0.000 2.125 9 M HA 0.517 4.997 4.480 0.000 0.000 0.321 9 M C -0.724 175.440 176.300 -0.226 0.000 0.983 9 M CA -0.633 54.436 55.300 -0.384 0.000 0.934 9 M CB 1.764 34.040 32.600 -0.539 0.000 1.542 9 M HN 0.552 nan 8.290 nan 0.000 0.424 10 V N 2.024 121.860 119.914 -0.130 0.000 3.295 10 V HA 0.288 4.408 4.120 0.000 0.000 0.308 10 V C 0.745 176.849 176.094 0.016 0.000 1.068 10 V CA -0.914 61.358 62.300 -0.048 0.000 1.062 10 V CB 0.606 32.416 31.823 -0.021 0.000 1.162 10 V HN 0.614 nan 8.190 nan 0.000 0.456 11 H N 3.325 122.403 119.070 0.013 0.000 2.929 11 H HA 0.056 4.612 4.556 0.000 0.000 0.358 11 H C -1.420 173.947 175.328 0.065 0.000 1.111 11 H CA -1.123 54.941 56.048 0.027 0.000 1.409 11 H CB 0.674 30.449 29.762 0.021 0.000 1.373 11 H HN 0.372 nan 8.280 nan 0.000 0.610 12 P HA -0.091 nan 4.420 nan 0.000 0.225 12 P C 0.574 177.925 177.300 0.086 0.000 1.156 12 P CA 1.237 64.426 63.100 0.150 0.000 0.787 12 P CB 0.405 32.172 31.700 0.111 0.000 0.802 13 D N -1.484 118.938 120.400 0.036 0.000 2.369 13 D HA -0.010 4.630 4.640 0.000 0.000 0.211 13 D C 0.957 177.272 176.300 0.024 0.000 1.077 13 D CA 0.236 54.231 54.000 -0.009 0.000 0.842 13 D CB -0.039 40.705 40.800 -0.093 0.000 0.947 13 D HN 0.136 nan 8.370 nan 0.000 0.509 14 Q N 0.715 120.566 119.800 0.084 0.000 2.159 14 Q HA 0.117 4.457 4.340 0.000 0.000 0.217 14 Q C 1.666 177.657 176.000 -0.016 0.000 0.818 14 Q CA 0.095 55.937 55.803 0.065 0.000 1.008 14 Q CB 1.087 29.901 28.738 0.125 0.000 1.148 14 Q HN 0.331 nan 8.270 nan 0.000 0.491 15 S N 1.349 117.010 115.700 -0.064 0.000 2.383 15 S HA -0.174 4.296 4.470 0.000 0.000 0.227 15 S C 1.738 176.208 174.600 -0.216 0.000 1.026 15 S CA 1.279 59.322 58.200 -0.261 0.000 0.981 15 S CB -0.133 63.017 63.200 -0.082 0.000 0.818 15 S HN 0.373 nan 8.310 nan 0.000 0.472 16 E N 1.651 121.798 120.200 -0.087 0.000 2.267 16 E HA -0.219 4.132 4.350 0.000 0.000 0.197 16 E C 1.655 178.221 176.600 -0.056 0.000 0.998 16 E CA 1.197 57.561 56.400 -0.059 0.000 0.830 16 E CB -0.604 29.081 29.700 -0.025 0.000 0.751 16 E HN 0.550 nan 8.360 nan 0.000 0.491 17 Q N 0.646 120.414 119.800 -0.053 0.000 2.187 17 Q HA 0.023 4.363 4.340 0.000 0.000 0.199 17 Q C 2.615 178.593 176.000 -0.036 0.000 0.957 17 Q CA 1.034 56.819 55.803 -0.030 0.000 0.857 17 Q CB -0.477 28.257 28.738 -0.006 0.000 0.929 17 Q HN 0.272 nan 8.270 nan 0.000 0.453 18 V N 2.064 121.933 119.914 -0.076 0.000 2.265 18 V HA -0.311 3.809 4.120 0.000 0.000 0.259 18 V C -0.567 175.516 176.094 -0.018 0.000 1.084 18 V CA 2.671 64.923 62.300 -0.079 0.000 1.076 18 V CB -2.158 29.523 31.823 -0.236 0.000 0.680 18 V HN 0.252 nan 8.190 nan 0.000 0.452 19 P HA -0.144 nan 4.420 nan 0.000 0.213 19 P C 1.774 179.082 177.300 0.012 0.000 1.170 19 P CA 2.124 65.225 63.100 0.001 0.000 0.902 19 P CB -0.493 31.202 31.700 -0.009 0.000 0.789 20 G N -0.593 108.204 108.800 -0.005 0.000 2.446 20 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 20 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 20 G C 1.483 176.364 174.900 -0.032 0.000 1.168 20 G CA 1.378 46.467 45.100 -0.018 0.000 0.771 20 G HN 0.209 nan 8.290 nan 0.000 0.551 21 M N -0.009 119.585 119.600 -0.010 0.000 2.108 21 M HA -0.018 4.462 4.480 0.000 0.000 0.261 21 M C 2.564 178.890 176.300 0.044 0.000 1.066 21 M CA 1.269 56.562 55.300 -0.012 0.000 1.107 21 M CB -0.519 32.153 32.600 0.120 0.000 1.356 21 M HN 0.208 nan 8.290 nan 0.000 0.406 22 I N 0.226 120.895 120.570 0.166 0.000 2.127 22 I HA -0.301 3.869 4.170 0.000 0.000 0.241 22 I C 2.386 178.601 176.117 0.164 0.000 1.075 22 I CA 1.596 63.048 61.300 0.254 0.000 1.334 22 I CB -0.616 37.508 38.000 0.205 0.000 1.040 22 I HN 0.328 nan 8.210 nan 0.000 0.405 23 E N 0.983 121.218 120.200 0.058 0.000 2.038 23 E HA -0.282 4.068 4.350 0.000 0.000 0.195 23 E C 2.261 178.863 176.600 0.002 0.000 1.000 23 E CA 1.767 58.184 56.400 0.029 0.000 0.803 23 E CB -0.305 29.397 29.700 0.004 0.000 0.750 23 E HN 0.573 nan 8.360 nan 0.000 0.448 24 R N 0.191 120.636 120.500 -0.092 0.000 2.117 24 R HA -0.204 4.136 4.340 0.000 0.000 0.243 24 R C 1.961 178.206 176.300 -0.091 0.000 1.143 24 R CA 1.774 57.783 56.100 -0.151 0.000 0.968 24 R CB -0.777 29.351 30.300 -0.287 0.000 0.863 24 R HN 0.292 nan 8.270 nan 0.000 0.444 25 Y N 1.805 122.122 120.300 0.029 0.000 2.163 25 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 25 Y C 3.196 179.099 175.900 0.005 0.000 1.112 25 Y CA 1.238 59.340 58.100 0.005 0.000 1.104 25 Y CB -0.418 38.062 38.460 0.033 0.000 1.016 25 Y HN 0.226 nan 8.280 nan 0.000 0.497 26 T N -0.867 113.829 114.554 0.237 0.000 2.635 26 T HA -0.333 4.017 4.350 0.000 0.000 0.267 26 T C 2.035 176.783 174.700 0.080 0.000 1.040 26 T CA 1.376 63.559 62.100 0.139 0.000 1.156 26 T CB -1.043 67.901 68.868 0.128 0.000 0.863 26 T HN 0.359 nan 8.240 nan 0.000 0.430 27 A N 2.244 125.102 122.820 0.063 0.000 1.883 27 A HA 0.212 4.532 4.320 0.000 0.000 0.217 27 A C 2.876 180.478 177.584 0.029 0.000 1.186 27 A CA 2.390 54.449 52.037 0.036 0.000 0.624 27 A CB -1.496 17.518 19.000 0.024 0.000 0.822 27 A HN 0.824 nan 8.150 nan 0.000 0.444 28 A N -0.237 122.604 122.820 0.035 0.000 1.902 28 A HA -0.060 4.261 4.320 0.000 0.000 0.217 28 A C 2.132 179.727 177.584 0.019 0.000 1.181 28 A CA 1.501 53.553 52.037 0.025 0.000 0.623 28 A CB -0.623 18.396 19.000 0.031 0.000 0.818 28 A HN 0.503 nan 8.150 nan 0.000 0.443 29 I N -0.427 120.160 120.570 0.027 0.000 2.099 29 I HA -0.262 3.908 4.170 0.000 0.000 0.239 29 I C 2.666 178.786 176.117 0.005 0.000 1.066 29 I CA 1.910 63.214 61.300 0.006 0.000 1.324 29 I CB -0.830 37.173 38.000 0.005 0.000 1.037 29 I HN 0.254 nan 8.210 nan 0.000 0.401 30 T N 0.519 115.081 114.554 0.014 0.000 2.665 30 T HA -0.183 4.167 4.350 0.000 0.000 0.268 30 T C 1.884 176.588 174.700 0.007 0.000 1.035 30 T CA 1.615 63.720 62.100 0.009 0.000 1.151 30 T CB -0.919 67.955 68.868 0.010 0.000 0.862 30 T HN 0.621 nan 8.240 nan 0.000 0.438 31 G N 0.585 109.390 108.800 0.008 0.000 2.527 31 G HA2 0.055 4.016 3.960 0.000 0.000 0.219 31 G HA3 0.055 4.016 3.960 0.000 0.000 0.219 31 G C 1.108 176.011 174.900 0.004 0.000 1.117 31 G CA 0.770 45.874 45.100 0.006 0.000 0.759 31 G HN 0.641 nan 8.290 nan 0.000 0.556 32 A N -0.272 122.549 122.820 0.002 0.000 2.564 32 A HA 0.519 4.839 4.320 0.000 0.000 0.279 32 A C 0.291 177.877 177.584 0.002 0.000 1.232 32 A CA 0.040 52.076 52.037 -0.001 0.000 0.950 32 A CB 0.025 19.019 19.000 -0.010 0.000 1.138 32 A HN 0.356 nan 8.150 nan 0.000 0.526 33 E N -1.523 118.682 120.200 0.009 0.000 7.548 33 E HA 0.001 4.351 4.350 0.000 0.000 0.443 33 E C -0.046 176.567 176.600 0.021 0.000 0.387 33 E CA 0.844 57.255 56.400 0.018 0.000 0.714 33 E CB -1.101 28.617 29.700 0.030 0.000 0.961 33 E HN 1.406 nan 8.360 nan 0.000 0.264 34 G N 1.992 110.806 108.800 0.023 0.000 1.959 34 G HA2 0.313 4.273 3.960 0.000 0.000 0.289 34 G HA3 0.313 4.273 3.960 0.000 0.000 0.289 34 G C -1.537 173.358 174.900 -0.009 0.000 1.705 34 G CA -0.824 44.289 45.100 0.022 0.000 0.913 34 G HN 0.129 nan 8.290 nan 0.000 0.686 35 K N 3.309 123.679 120.400 -0.050 0.000 2.425 35 K HA 0.365 4.685 4.320 0.000 0.000 0.259 35 K C 0.365 176.754 176.600 -0.351 0.000 0.978 35 K CA -1.116 55.043 56.287 -0.214 0.000 0.883 35 K CB 0.953 33.265 32.500 -0.313 0.000 1.110 35 K HN 0.378 nan 8.250 nan 0.000 0.436 36 I N 6.461 126.912 120.570 -0.199 0.000 2.593 36 I HA -0.036 4.134 4.170 0.000 0.000 0.304 36 I C 1.272 177.296 176.117 -0.155 0.000 1.176 36 I CA 0.299 61.542 61.300 -0.094 0.000 1.533 36 I CB -0.955 37.045 38.000 -0.000 0.000 1.492 36 I HN 0.602 nan 8.210 nan 0.000 0.704 37 H N 4.245 123.368 119.070 0.089 0.000 2.353 37 H HA 0.015 4.571 4.556 0.000 0.000 0.300 37 H C 1.204 176.576 175.328 0.074 0.000 1.090 37 H CA 1.249 57.324 56.048 0.045 0.000 1.327 37 H CB 0.313 30.064 29.762 -0.019 0.000 1.383 37 H HN 0.467 nan 8.280 nan 0.000 0.508 38 R N 0.034 120.654 120.500 0.202 0.000 2.515 38 R HA 0.180 4.521 4.340 0.000 0.000 0.278 38 R C -1.411 174.968 176.300 0.132 0.000 1.107 38 R CA -0.434 55.758 56.100 0.153 0.000 0.945 38 R CB 0.973 31.376 30.300 0.171 0.000 1.219 38 R HN 0.112 nan 8.270 nan 0.000 0.434 39 L N 2.225 123.500 121.223 0.087 0.000 2.906 39 L HA 0.300 4.640 4.340 0.000 0.000 0.255 39 L C 0.183 177.071 176.870 0.031 0.000 1.166 39 L CA 0.282 55.166 54.840 0.074 0.000 0.977 39 L CB 0.397 42.493 42.059 0.061 0.000 1.313 39 L HN 0.623 nan 8.230 nan 0.000 0.549 40 E N 1.178 121.391 120.200 0.021 0.000 2.415 40 E HA 0.049 4.399 4.350 0.000 0.000 0.263 40 E C -0.962 175.594 176.600 -0.073 0.000 0.995 40 E CA 0.683 57.052 56.400 -0.051 0.000 0.915 40 E CB 0.482 30.166 29.700 -0.026 0.000 0.951 40 E HN 0.217 nan 8.360 nan 0.000 0.449 41 D N 3.273 123.557 120.400 -0.193 0.000 2.602 41 D HA 0.145 4.785 4.640 0.000 0.000 0.236 41 D C -0.554 175.524 176.300 -0.370 0.000 1.209 41 D CA -0.425 53.486 54.000 -0.147 0.000 0.831 41 D CB 0.447 41.206 40.800 -0.068 0.000 1.478 41 D HN 0.514 nan 8.370 nan 0.000 0.438 42 W N 1.240 122.497 121.300 -0.071 0.000 3.067 42 W HA 0.449 5.109 4.660 0.000 0.000 0.417 42 W C 1.312 177.772 176.519 -0.097 0.000 1.029 42 W CA -0.061 57.236 57.345 -0.080 0.000 1.992 42 W CB 0.168 29.566 29.460 -0.104 0.000 1.122 42 W HN 0.758 nan 8.180 nan 0.000 0.681 43 G N 1.685 110.477 108.800 -0.012 0.000 2.575 43 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 43 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 43 G C 0.147 174.955 174.900 -0.154 0.000 1.264 43 G CA -0.609 44.449 45.100 -0.070 0.000 0.935 43 G HN 0.229 nan 8.290 nan 0.000 0.568 44 R N 0.829 121.299 120.500 -0.051 0.000 2.489 44 R HA 0.440 4.780 4.340 0.000 0.000 0.287 44 R C 0.767 177.070 176.300 0.005 0.000 1.053 44 R CA 0.528 56.643 56.100 0.025 0.000 1.036 44 R CB 0.310 30.680 30.300 0.117 0.000 0.966 44 R HN 0.592 nan 8.270 nan 0.000 0.432 45 R N 1.591 122.083 120.500 -0.014 0.000 2.837 45 R HA 0.195 4.535 4.340 0.000 0.000 0.271 45 R C -0.842 175.428 176.300 -0.050 0.000 0.993 45 R CA -1.314 54.681 56.100 -0.175 0.000 0.931 45 R CB 1.002 30.949 30.300 -0.590 0.000 1.206 45 R HN 0.357 nan 8.270 nan 0.000 0.474 46 Q N 1.282 121.030 119.800 -0.085 0.000 2.432 46 Q HA 0.124 4.464 4.340 0.000 0.000 0.264 46 Q C -0.838 175.185 176.000 0.038 0.000 1.035 46 Q CA 0.272 56.064 55.803 -0.018 0.000 0.908 46 Q CB 0.616 29.306 28.738 -0.081 0.000 1.280 46 Q HN 0.531 nan 8.270 nan 0.000 0.455 47 L N 3.149 124.441 121.223 0.114 0.000 2.380 47 L HA 0.212 4.552 4.340 0.000 0.000 0.273 47 L C 1.040 177.919 176.870 0.016 0.000 1.138 47 L CA 0.183 55.079 54.840 0.093 0.000 0.832 47 L CB 0.797 42.956 42.059 0.167 0.000 1.124 47 L HN 0.974 nan 8.230 nan 0.000 0.454 48 A N 4.324 127.031 122.820 -0.188 0.000 2.067 48 A HA -0.042 4.279 4.320 0.000 0.000 0.219 48 A C 0.321 177.961 177.584 0.093 0.000 1.158 48 A CA 1.177 53.132 52.037 -0.137 0.000 0.661 48 A CB -0.378 18.510 19.000 -0.186 0.000 0.801 48 A HN 0.740 nan 8.150 nan 0.000 0.452 49 Y N -4.753 115.673 120.300 0.209 0.000 2.656 49 Y HA 0.614 5.164 4.550 0.000 0.000 0.334 49 Y C -3.273 172.683 175.900 0.093 0.000 1.179 49 Y CA -2.952 55.258 58.100 0.184 0.000 1.050 49 Y CB 1.078 39.586 38.460 0.080 0.000 1.308 49 Y HN -0.173 nan 8.280 nan 0.000 0.456 50 P HA 0.371 nan 4.420 nan 0.000 0.291 50 P C -1.013 176.295 177.300 0.014 0.000 1.378 50 P CA 0.192 63.115 63.100 -0.296 0.000 0.853 50 P CB 1.600 33.008 31.700 -0.486 0.000 1.002 51 I N 3.239 123.864 120.570 0.092 0.000 2.465 51 I HA 0.380 4.550 4.170 0.000 0.000 0.291 51 I C -0.184 175.973 176.117 0.068 0.000 1.014 51 I CA -0.334 61.039 61.300 0.121 0.000 1.093 51 I CB 0.904 39.057 38.000 0.255 0.000 1.267 51 I HN 0.288 nan 8.210 nan 0.000 0.431 52 N N 5.332 124.062 118.700 0.050 0.000 2.999 52 N HA -0.176 4.564 4.740 0.000 0.000 0.242 52 N C -0.405 175.119 175.510 0.023 0.000 1.016 52 N CA 0.863 53.946 53.050 0.055 0.000 0.894 52 N CB -1.335 37.222 38.487 0.117 0.000 1.113 52 N HN 0.850 nan 8.380 nan 0.000 0.555 53 K N -1.175 119.220 120.400 -0.008 0.000 3.244 53 K HA -0.183 4.137 4.320 0.000 0.000 0.270 53 K C -0.710 175.859 176.600 -0.051 0.000 1.016 53 K CA 0.985 57.252 56.287 -0.033 0.000 0.754 53 K CB -1.136 31.356 32.500 -0.013 0.000 1.326 53 K HN 0.441 nan 8.250 nan 0.000 0.465 54 L N -0.348 120.815 121.223 -0.100 0.000 2.556 54 L HA 0.531 4.871 4.340 0.000 0.000 0.257 54 L C -1.392 175.391 176.870 -0.145 0.000 0.955 54 L CA -0.625 54.176 54.840 -0.065 0.000 0.850 54 L CB 1.668 43.736 42.059 0.014 0.000 1.398 54 L HN 0.191 nan 8.230 nan 0.000 0.412 55 H N 2.512 121.613 119.070 0.052 0.000 2.797 55 H HA 0.705 5.261 4.556 0.000 0.000 0.372 55 H C -0.846 174.507 175.328 0.042 0.000 1.168 55 H CA -0.589 55.486 56.048 0.046 0.000 1.163 55 H CB 2.006 31.790 29.762 0.036 0.000 1.778 55 H HN 0.615 nan 8.280 nan 0.000 0.551 56 K N 0.156 120.685 120.400 0.214 0.000 7.330 56 K HA 0.055 4.375 4.320 0.000 0.000 0.618 56 K C -1.752 174.938 176.600 0.149 0.000 2.584 56 K CA 0.789 57.162 56.287 0.142 0.000 1.988 56 K CB -0.636 31.925 32.500 0.101 0.000 2.207 56 K HN 0.977 nan 8.250 nan 0.000 0.233 57 A N 3.120 126.044 122.820 0.174 0.000 2.610 57 A HA 0.551 4.871 4.320 0.000 0.000 0.291 57 A C -1.571 176.123 177.584 0.185 0.000 1.086 57 A CA -0.492 51.632 52.037 0.146 0.000 0.677 57 A CB 1.242 20.259 19.000 0.028 0.000 1.278 57 A HN 0.696 nan 8.150 nan 0.000 0.414 58 H N 0.415 119.515 119.070 0.049 0.000 2.548 58 H HA 0.539 5.095 4.556 0.000 0.000 0.331 58 H C -1.625 173.668 175.328 -0.058 0.000 1.093 58 H CA 0.480 56.559 56.048 0.051 0.000 1.367 58 H CB 0.579 30.336 29.762 -0.008 0.000 1.455 58 H HN 0.499 nan 8.280 nan 0.000 0.519 59 Y N 3.343 123.160 120.300 -0.806 0.000 2.335 59 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 59 Y C -0.046 175.529 175.900 -0.542 0.000 0.977 59 Y CA -0.476 57.341 58.100 -0.472 0.000 1.114 59 Y CB 1.779 40.080 38.460 -0.265 0.000 1.182 59 Y HN 0.328 nan 8.280 nan 0.000 0.463 60 V N 5.093 124.811 119.914 -0.326 0.000 3.040 60 V HA 0.725 4.845 4.120 0.000 0.000 0.312 60 V C -1.551 174.325 176.094 -0.364 0.000 1.115 60 V CA -0.810 61.292 62.300 -0.331 0.000 0.998 60 V CB 2.340 33.887 31.823 -0.460 0.000 1.042 60 V HN 0.597 nan 8.190 nan 0.000 0.433 61 L N 3.818 124.978 121.223 -0.105 0.000 2.341 61 L HA 0.647 4.987 4.340 0.000 0.000 0.254 61 L C 0.278 177.310 176.870 0.270 0.000 1.040 61 L CA -0.057 54.864 54.840 0.135 0.000 0.837 61 L CB 1.952 44.090 42.059 0.131 0.000 1.425 61 L HN 0.788 nan 8.230 nan 0.000 0.414 62 M N -0.165 119.639 119.600 0.341 0.000 1.788 62 M HA 0.281 4.761 4.480 0.000 0.000 0.181 62 M C -0.783 175.663 176.300 0.243 0.000 1.472 62 M CA 0.115 55.599 55.300 0.306 0.000 0.866 62 M CB 0.894 33.708 32.600 0.356 0.000 1.577 62 M HN 0.690 nan 8.290 nan 0.000 0.593 63 N N 2.015 120.869 118.700 0.256 0.000 2.641 63 N HA -0.124 4.616 4.740 0.000 0.000 0.267 63 N C -0.709 175.051 175.510 0.415 0.000 1.087 63 N CA 0.637 53.878 53.050 0.318 0.000 0.731 63 N CB -1.534 37.196 38.487 0.405 0.000 0.886 63 N HN 0.329 nan 8.380 nan 0.000 0.547 64 V N 0.406 120.480 119.914 0.267 0.000 2.649 64 V HA 0.149 4.269 4.120 0.000 0.000 0.292 64 V C 0.802 177.143 176.094 0.412 0.000 1.055 64 V CA -0.257 62.182 62.300 0.231 0.000 1.023 64 V CB 1.579 33.454 31.823 0.087 0.000 0.992 64 V HN 0.385 nan 8.190 nan 0.000 0.480 65 E N 5.311 125.753 120.200 0.403 0.000 2.167 65 E HA 0.633 4.983 4.350 0.000 0.000 0.247 65 E C -0.549 176.204 176.600 0.255 0.000 0.961 65 E CA -0.333 56.351 56.400 0.473 0.000 0.797 65 E CB 0.683 30.685 29.700 0.502 0.000 1.182 65 E HN 0.879 nan 8.360 nan 0.000 0.437 66 A N 4.552 127.499 122.820 0.212 0.000 2.423 66 A HA 0.780 5.101 4.320 0.000 0.000 0.304 66 A C -2.744 174.904 177.584 0.107 0.000 1.104 66 A CA -1.583 50.505 52.037 0.084 0.000 0.757 66 A CB 1.631 20.613 19.000 -0.029 0.000 1.313 66 A HN 0.432 nan 8.150 nan 0.000 0.423 67 P HA 0.347 nan 4.420 nan 0.000 0.284 67 P C -0.082 177.220 177.300 0.002 0.000 1.287 67 P CA -0.282 62.885 63.100 0.112 0.000 0.824 67 P CB 0.815 32.562 31.700 0.077 0.000 1.180 68 Q N 0.424 120.252 119.800 0.047 0.000 2.118 68 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 68 Q C 1.848 177.802 176.000 -0.076 0.000 0.998 68 Q CA 2.321 58.117 55.803 -0.012 0.000 0.872 68 Q CB -1.081 27.683 28.738 0.044 0.000 0.925 68 Q HN 0.538 nan 8.270 nan 0.000 0.414 69 E N -0.838 119.334 120.200 -0.045 0.000 2.187 69 E HA -0.179 4.171 4.350 0.000 0.000 0.199 69 E C 1.736 178.286 176.600 -0.084 0.000 1.004 69 E CA 1.533 57.903 56.400 -0.051 0.000 0.813 69 E CB -0.169 29.513 29.700 -0.029 0.000 0.736 69 E HN 0.193 nan 8.360 nan 0.000 0.468 70 V N 0.191 120.036 119.914 -0.114 0.000 2.949 70 V HA -0.068 4.052 4.120 0.000 0.000 0.245 70 V C 1.868 177.832 176.094 -0.217 0.000 1.086 70 V CA 0.502 62.719 62.300 -0.138 0.000 1.097 70 V CB -0.111 31.640 31.823 -0.120 0.000 0.762 70 V HN 0.239 nan 8.190 nan 0.000 0.470 71 I N 0.537 120.930 120.570 -0.296 0.000 2.361 71 I HA -0.170 4.000 4.170 0.000 0.000 0.251 71 I C 2.235 178.179 176.117 -0.288 0.000 1.133 71 I CA 1.415 62.488 61.300 -0.378 0.000 1.413 71 I CB -1.100 36.567 38.000 -0.555 0.000 1.073 71 I HN 0.358 nan 8.210 nan 0.000 0.424 72 D N 1.322 121.601 120.400 -0.201 0.000 2.095 72 D HA -0.233 4.407 4.640 0.000 0.000 0.192 72 D C 1.938 178.147 176.300 -0.152 0.000 0.990 72 D CA 1.944 55.859 54.000 -0.142 0.000 0.836 72 D CB -0.260 40.485 40.800 -0.091 0.000 0.979 72 D HN 0.504 nan 8.370 nan 0.000 0.447 73 E N 1.017 121.131 120.200 -0.143 0.000 2.204 73 E HA -0.146 4.204 4.350 0.000 0.000 0.195 73 E C 2.081 178.546 176.600 -0.225 0.000 0.990 73 E CA 0.555 56.875 56.400 -0.133 0.000 0.821 73 E CB -0.649 28.997 29.700 -0.089 0.000 0.750 73 E HN 0.216 nan 8.360 nan 0.000 0.477 74 L N 1.111 122.118 121.223 -0.360 0.000 2.056 74 L HA -0.108 4.232 4.340 0.000 0.000 0.207 74 L C 2.399 178.732 176.870 -0.894 0.000 1.078 74 L CA 2.059 56.502 54.840 -0.662 0.000 0.749 74 L CB -0.632 40.994 42.059 -0.722 0.000 0.901 74 L HN 0.239 nan 8.230 nan 0.000 0.433 75 E N -0.373 119.488 120.200 -0.566 0.000 2.058 75 E HA -0.246 4.104 4.350 0.000 0.000 0.194 75 E C 1.965 178.404 176.600 -0.269 0.000 0.997 75 E CA 2.268 58.439 56.400 -0.382 0.000 0.801 75 E CB -0.291 29.285 29.700 -0.207 0.000 0.746 75 E HN 0.726 nan 8.360 nan 0.000 0.450 76 T N -1.114 113.330 114.554 -0.182 0.000 2.674 76 T HA -0.148 4.202 4.350 0.000 0.000 0.265 76 T C 2.104 176.806 174.700 0.005 0.000 1.039 76 T CA 2.245 64.321 62.100 -0.041 0.000 1.150 76 T CB -1.184 67.737 68.868 0.089 0.000 0.864 76 T HN 0.079 nan 8.240 nan 0.000 0.427 77 T N 2.164 116.696 114.554 -0.038 0.000 2.592 77 T HA -0.145 4.205 4.350 0.000 0.000 0.267 77 T C 1.569 176.349 174.700 0.134 0.000 1.060 77 T CA 1.891 64.025 62.100 0.056 0.000 1.167 77 T CB -0.794 68.097 68.868 0.039 0.000 0.863 77 T HN 0.323 nan 8.240 nan 0.000 0.431 78 F N 1.275 121.174 119.950 -0.085 0.000 2.095 78 F HA -0.012 4.515 4.527 0.000 0.000 0.298 78 F C 2.364 178.072 175.800 -0.154 0.000 1.104 78 F CA 0.731 58.660 58.000 -0.117 0.000 1.232 78 F CB -0.753 38.109 39.000 -0.230 0.000 0.987 78 F HN -0.055 nan 8.300 nan 0.000 0.475 79 R N -0.237 120.209 120.500 -0.091 0.000 2.386 79 R HA -0.017 4.323 4.340 0.000 0.000 0.216 79 R C -0.274 175.551 176.300 -0.793 0.000 1.119 79 R CA 0.340 56.197 56.100 -0.405 0.000 1.158 79 R CB -1.110 28.871 30.300 -0.532 0.000 1.057 79 R HN 0.271 nan 8.270 nan 0.000 0.489 80 F N -1.849 118.143 119.950 0.070 0.000 2.944 80 F HA 0.251 4.778 4.527 -0.000 0.000 0.332 80 F C -0.107 175.735 175.800 0.070 0.000 1.215 80 F CA -0.844 57.189 58.000 0.054 0.000 1.079 80 F CB 0.022 39.044 39.000 0.037 0.000 1.272 80 F HN -0.163 nan 8.300 nan 0.000 0.509 81 N N 1.426 120.229 118.700 0.172 0.000 2.419 81 N HA 0.192 4.932 4.740 0.000 0.000 0.277 81 N C -0.251 175.303 175.510 0.074 0.000 1.006 81 N CA -0.269 52.872 53.050 0.151 0.000 0.923 81 N CB 1.115 39.715 38.487 0.189 0.000 1.140 81 N HN 0.028 nan 8.380 nan 0.000 0.488 82 D N 1.501 121.940 120.400 0.066 0.000 2.398 82 D HA 0.073 4.713 4.640 0.000 0.000 0.210 82 D C 1.385 177.657 176.300 -0.047 0.000 1.094 82 D CA 0.050 54.060 54.000 0.016 0.000 0.839 82 D CB 0.466 41.304 40.800 0.064 0.000 0.963 82 D HN 0.535 nan 8.370 nan 0.000 0.506 83 A N 0.724 123.541 122.820 -0.006 0.000 1.854 83 A HA -0.013 4.308 4.320 0.000 0.000 0.214 83 A C 1.328 178.815 177.584 -0.162 0.000 1.192 83 A CA 0.565 52.600 52.037 -0.004 0.000 0.611 83 A CB -0.393 18.649 19.000 0.072 0.000 0.832 83 A HN 0.085 nan 8.150 nan 0.000 0.442 84 V N 1.739 121.611 119.914 -0.069 0.000 2.585 84 V HA 0.055 4.175 4.120 0.000 0.000 0.296 84 V C 1.123 177.109 176.094 -0.180 0.000 1.035 84 V CA 0.099 62.349 62.300 -0.082 0.000 1.084 84 V CB 0.233 32.053 31.823 -0.005 0.000 0.953 84 V HN 0.423 nan 8.190 nan 0.000 0.483 85 I N 4.038 124.482 120.570 -0.210 0.000 5.431 85 I HA 0.175 4.345 4.170 0.000 0.000 0.200 85 I C 1.455 177.504 176.117 -0.115 0.000 0.934 85 I CA -0.194 60.989 61.300 -0.194 0.000 1.515 85 I CB -0.147 37.750 38.000 -0.171 0.000 1.349 85 I HN 0.702 nan 8.210 nan 0.000 0.438 86 R N 0.748 121.194 120.500 -0.090 0.000 2.668 86 R HA 0.494 4.834 4.340 0.000 0.000 0.268 86 R C -0.752 175.500 176.300 -0.080 0.000 1.232 86 R CA -0.411 55.650 56.100 -0.065 0.000 1.166 86 R CB 0.343 30.627 30.300 -0.028 0.000 1.179 86 R HN 0.383 nan 8.270 nan 0.000 0.606 87 S N -1.311 114.351 115.700 -0.063 0.000 2.615 87 S HA 0.527 4.997 4.470 0.000 0.000 0.269 87 S C -1.551 173.036 174.600 -0.022 0.000 1.161 87 S CA -0.874 57.284 58.200 -0.070 0.000 0.817 87 S CB 1.750 64.828 63.200 -0.203 0.000 1.131 87 S HN 0.586 nan 8.310 nan 0.000 0.467 88 M N 2.140 121.743 119.600 0.006 0.000 2.271 88 M HA 0.622 5.102 4.480 0.000 0.000 0.285 88 M C -1.618 174.707 176.300 0.042 0.000 1.059 88 M CA -0.483 54.833 55.300 0.027 0.000 0.940 88 M CB 1.849 34.471 32.600 0.035 0.000 1.636 88 M HN 0.552 nan 8.290 nan 0.000 0.460 89 V N 6.352 126.294 119.914 0.046 0.000 2.667 89 V HA 0.834 4.954 4.120 0.000 0.000 0.308 89 V C -1.011 175.130 176.094 0.079 0.000 1.048 89 V CA -0.356 61.987 62.300 0.071 0.000 0.928 89 V CB 1.860 33.721 31.823 0.064 0.000 1.004 89 V HN 0.992 nan 8.190 nan 0.000 0.444 90 M N 4.596 124.254 119.600 0.096 0.000 3.007 90 M HA 0.699 5.179 4.480 0.000 0.000 0.306 90 M C -0.624 175.642 176.300 -0.056 0.000 1.315 90 M CA -0.646 54.663 55.300 0.015 0.000 0.883 90 M CB 1.444 34.034 32.600 -0.017 0.000 1.944 90 M HN 0.796 nan 8.290 nan 0.000 0.501 91 R N 0.237 120.642 120.500 -0.158 0.000 2.939 91 R HA 0.665 5.005 4.340 0.000 0.000 0.254 91 R C -1.189 174.924 176.300 -0.310 0.000 1.123 91 R CA -0.369 55.569 56.100 -0.270 0.000 1.020 91 R CB -0.535 29.662 30.300 -0.172 0.000 1.206 91 R HN 0.548 nan 8.270 nan 0.000 0.491 92 T N 2.032 116.398 114.554 -0.314 0.000 2.916 92 T HA 0.195 4.545 4.350 0.000 0.000 0.303 92 T C 0.660 175.219 174.700 -0.236 0.000 1.025 92 T CA -0.208 61.757 62.100 -0.225 0.000 1.142 92 T CB 0.589 69.365 68.868 -0.152 0.000 0.947 92 T HN 0.357 nan 8.240 nan 0.000 0.544 93 K N 0.919 121.222 120.400 -0.161 0.000 2.544 93 K HA 0.139 4.459 4.320 0.000 0.000 0.213 93 K C 0.688 176.977 176.600 -0.520 0.000 1.392 93 K CA 0.187 56.306 56.287 -0.279 0.000 0.980 93 K CB 0.537 33.024 32.500 -0.021 0.000 1.177 93 K HN 0.935 nan 8.250 nan 0.000 0.570 94 H N -0.999 118.077 119.070 0.009 0.000 4.658 94 H HA -0.159 4.397 4.556 0.000 0.000 0.085 94 H C 0.200 175.015 175.328 -0.855 0.000 0.612 94 H CA 0.717 56.628 56.048 -0.228 0.000 0.996 94 H CB -0.880 28.791 29.762 -0.151 0.000 0.420 94 H HN 0.324 nan 8.280 nan 0.000 0.787 95 A N 0.389 122.806 122.820 -0.672 0.000 2.601 95 A HA 0.728 5.048 4.320 0.000 0.000 0.291 95 A C -1.224 176.209 177.584 -0.253 0.000 1.075 95 A CA -0.122 51.359 52.037 -0.926 0.000 0.671 95 A CB 1.551 20.239 19.000 -0.521 0.000 1.277 95 A HN 0.967 nan 8.150 nan 0.000 0.417 96 V N -2.441 117.430 119.914 -0.072 0.000 3.147 96 V HA 0.872 4.992 4.120 0.000 0.000 0.299 96 V C 0.081 176.235 176.094 0.100 0.000 1.302 96 V CA 0.260 62.601 62.300 0.068 0.000 1.015 96 V CB 1.042 32.958 31.823 0.155 0.000 1.086 96 V HN 1.785 nan 8.190 nan 0.000 0.437 97 T N -2.259 112.348 114.554 0.089 0.000 3.280 97 T HA 0.442 4.792 4.350 0.000 0.000 0.256 97 T C 0.300 175.051 174.700 0.085 0.000 0.995 97 T CA 0.646 62.794 62.100 0.079 0.000 1.144 97 T CB 0.589 69.493 68.868 0.060 0.000 1.140 97 T HN 0.962 nan 8.240 nan 0.000 0.423 98 E N 0.467 120.723 120.200 0.094 0.000 2.366 98 E HA 0.662 5.012 4.350 0.000 0.000 0.278 98 E C -2.088 174.591 176.600 0.133 0.000 0.923 98 E CA -0.811 55.657 56.400 0.114 0.000 0.761 98 E CB 2.543 32.311 29.700 0.113 0.000 1.231 98 E HN 0.571 nan 8.360 nan 0.000 0.443 99 A N 2.168 125.103 122.820 0.191 0.000 2.422 99 A HA 0.644 4.964 4.320 0.000 0.000 0.302 99 A C -0.487 177.252 177.584 0.259 0.000 1.041 99 A CA -0.555 51.586 52.037 0.173 0.000 0.708 99 A CB 1.495 20.591 19.000 0.159 0.000 1.257 99 A HN 0.471 nan 8.150 nan 0.000 0.414 100 S N 0.000 115.746 115.700 0.077 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.121 58.200 -0.131 0.000 1.107 100 S CB 0.000 63.103 63.200 -0.161 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517