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 3i22_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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 Y N 0.655 120.985 120.300 0.050 0.000 2.245 2 Y HA 0.528 5.078 4.550 -0.000 0.000 0.355 2 Y C 1.149 177.102 175.900 0.087 0.000 1.278 2 Y CA 0.517 58.656 58.100 0.064 0.000 1.593 2 Y CB 0.605 39.097 38.460 0.053 0.000 1.393 2 Y HN 0.553 nan 8.280 nan 0.000 0.662 3 A N -0.211 122.804 122.820 0.326 0.000 2.281 3 A HA 0.369 4.689 4.320 -0.000 0.000 0.234 3 A C -1.013 176.772 177.584 0.334 0.000 1.844 3 A CA -0.328 51.874 52.037 0.274 0.000 1.812 3 A CB -1.054 18.084 19.000 0.230 0.000 0.856 3 A HN 0.802 nan 8.150 nan 0.000 0.917 4 V N 0.159 120.204 119.914 0.218 0.000 2.617 4 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 4 V C 0.056 176.296 176.094 0.242 0.000 1.040 4 V CA 0.894 63.269 62.300 0.124 0.000 1.149 4 V CB -0.762 31.067 31.823 0.011 0.000 0.914 4 V HN 1.277 nan 8.190 nan 0.000 0.487 5 F N 1.577 121.571 119.950 0.072 0.000 3.012 5 F HA 0.864 5.391 4.527 -0.000 0.000 0.346 5 F C -0.449 175.406 175.800 0.092 0.000 1.239 5 F CA -1.481 56.575 58.000 0.093 0.000 1.028 5 F CB 1.408 40.373 39.000 -0.057 0.000 1.497 5 F HN 0.563 nan 8.300 nan 0.000 0.521 6 Q N 1.092 121.083 119.800 0.318 0.000 2.337 6 Q HA 0.650 4.990 4.340 -0.000 0.000 0.266 6 Q C -0.711 175.373 176.000 0.140 0.000 1.023 6 Q CA -0.163 55.747 55.803 0.177 0.000 0.829 6 Q CB 2.090 31.024 28.738 0.328 0.000 1.306 6 Q HN 0.956 nan 8.270 nan 0.000 0.449 7 S N 1.745 117.484 115.700 0.065 0.000 4.341 7 S HA 0.646 5.116 4.470 -0.000 0.000 0.223 7 S C 1.225 175.908 174.600 0.138 0.000 1.085 7 S CA -0.194 58.070 58.200 0.107 0.000 1.732 7 S CB -0.335 62.911 63.200 0.078 0.000 0.999 7 S HN 0.703 nan 8.310 nan 0.000 0.742 8 G N 1.014 109.901 108.800 0.145 0.000 2.777 8 G HA2 0.197 4.157 3.960 -0.000 0.000 0.217 8 G HA3 0.197 4.157 3.960 -0.000 0.000 0.217 8 G C 0.933 175.896 174.900 0.106 0.000 1.295 8 G CA 1.041 46.221 45.100 0.133 0.000 0.800 8 G HN 1.552 nan 8.290 nan 0.000 0.637 9 G N -1.212 107.639 108.800 0.086 0.000 4.658 9 G HA2 0.553 4.513 3.960 -0.000 0.000 0.279 9 G HA3 0.553 4.513 3.960 -0.000 0.000 0.279 9 G C -0.241 174.670 174.900 0.019 0.000 0.997 9 G CA -0.151 44.983 45.100 0.056 0.000 0.765 9 G HN 0.549 nan 8.290 nan 0.000 0.442 10 K N -0.348 120.054 120.400 0.004 0.000 2.499 10 K HA 0.636 4.956 4.320 -0.000 0.000 0.277 10 K C -0.550 175.948 176.600 -0.170 0.000 1.025 10 K CA -0.719 55.509 56.287 -0.098 0.000 0.900 10 K CB 1.237 33.646 32.500 -0.152 0.000 1.494 10 K HN 0.096 nan 8.250 nan 0.000 0.442 11 Q N 0.190 119.803 119.800 -0.312 0.000 2.240 11 Q HA 0.554 4.894 4.340 -0.000 0.000 0.260 11 Q C -1.080 174.511 176.000 -0.682 0.000 1.018 11 Q CA -0.987 54.591 55.803 -0.374 0.000 0.898 11 Q CB 1.690 30.287 28.738 -0.236 0.000 1.301 11 Q HN 0.504 nan 8.270 nan 0.000 0.469 12 H N -0.044 118.701 119.070 -0.542 0.000 3.096 12 H HA 0.199 4.755 4.556 -0.000 0.000 0.335 12 H C -1.209 173.970 175.328 -0.249 0.000 0.990 12 H CA -0.635 55.169 56.048 -0.407 0.000 1.393 12 H CB 1.305 30.766 29.762 -0.502 0.000 1.742 12 H HN 0.199 nan 8.280 nan 0.000 0.501 13 R N 3.647 124.141 120.500 -0.010 0.000 2.272 13 R HA 0.331 4.671 4.340 -0.000 0.000 0.334 13 R C -1.211 175.191 176.300 0.170 0.000 1.117 13 R CA -0.172 55.981 56.100 0.088 0.000 0.966 13 R CB 0.027 30.362 30.300 0.058 0.000 1.049 13 R HN 0.423 nan 8.270 nan 0.000 0.477 14 V N 3.387 123.434 119.914 0.223 0.000 2.656 14 V HA 0.280 4.400 4.120 -0.000 0.000 0.307 14 V C 0.199 176.401 176.094 0.181 0.000 1.051 14 V CA -0.393 62.030 62.300 0.205 0.000 0.893 14 V CB 2.217 34.186 31.823 0.244 0.000 0.999 14 V HN 0.937 nan 8.190 nan 0.000 0.426 15 S N 4.026 119.793 115.700 0.111 0.000 2.305 15 S HA 0.380 4.850 4.470 -0.000 0.000 0.239 15 S C -0.066 174.568 174.600 0.058 0.000 1.259 15 S CA 0.357 58.589 58.200 0.054 0.000 0.998 15 S CB 0.376 63.578 63.200 0.004 0.000 0.967 15 S HN 0.966 nan 8.310 nan 0.000 0.469 16 E N -1.095 119.122 120.200 0.028 0.000 2.216 16 E HA 0.589 4.939 4.350 -0.000 0.000 0.260 16 E C 0.134 176.744 176.600 0.018 0.000 0.880 16 E CA -0.520 55.895 56.400 0.025 0.000 0.765 16 E CB 0.989 30.698 29.700 0.015 0.000 1.174 16 E HN 0.870 nan 8.360 nan 0.000 0.417 17 G N 3.334 112.147 108.800 0.021 0.000 2.284 17 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.201 17 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.201 17 G C -0.091 174.822 174.900 0.021 0.000 0.998 17 G CA 0.054 45.164 45.100 0.016 0.000 0.651 17 G HN 0.661 nan 8.290 nan 0.000 0.489 18 Q N 1.261 121.080 119.800 0.031 0.000 2.222 18 Q HA 0.730 5.070 4.340 -0.000 0.000 0.252 18 Q C -0.079 175.946 176.000 0.042 0.000 0.926 18 Q CA -0.354 55.471 55.803 0.037 0.000 0.899 18 Q CB 1.347 30.111 28.738 0.043 0.000 1.250 18 Q HN 0.119 nan 8.270 nan 0.000 0.441 19 T N 0.950 115.526 114.554 0.037 0.000 2.788 19 T HA 0.470 4.820 4.350 -0.000 0.000 0.287 19 T C -0.325 174.400 174.700 0.041 0.000 1.007 19 T CA -0.567 61.551 62.100 0.031 0.000 1.005 19 T CB 0.935 69.818 68.868 0.024 0.000 1.012 19 T HN 0.459 nan 8.240 nan 0.000 0.530 20 V N 1.314 121.241 119.914 0.021 0.000 2.969 20 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 20 V C -0.325 175.755 176.094 -0.024 0.000 1.192 20 V CA -1.221 61.078 62.300 -0.000 0.000 0.962 20 V CB 2.297 34.094 31.823 -0.042 0.000 1.045 20 V HN 0.922 nan 8.190 nan 0.000 0.428 21 R N 5.219 125.747 120.500 0.045 0.000 2.410 21 R HA 0.892 5.232 4.340 -0.000 0.000 0.288 21 R C -1.159 175.167 176.300 0.044 0.000 1.051 21 R CA -0.404 55.800 56.100 0.172 0.000 1.021 21 R CB 1.289 31.873 30.300 0.474 0.000 1.032 21 R HN 0.704 nan 8.270 nan 0.000 0.481 22 L N -1.666 119.603 121.223 0.077 0.000 2.653 22 L HA 0.493 4.833 4.340 -0.000 0.000 0.257 22 L C -0.997 175.959 176.870 0.143 0.000 0.969 22 L CA -1.516 53.374 54.840 0.083 0.000 0.869 22 L CB 2.041 44.089 42.059 -0.018 0.000 1.439 22 L HN 0.490 nan 8.230 nan 0.000 0.414 23 E N 1.504 121.808 120.200 0.173 0.000 2.467 23 E HA -0.015 4.335 4.350 -0.000 0.000 0.264 23 E C -0.421 176.272 176.600 0.155 0.000 1.020 23 E CA -0.000 56.514 56.400 0.191 0.000 0.945 23 E CB 0.557 30.357 29.700 0.167 0.000 0.942 23 E HN 0.550 nan 8.360 nan 0.000 0.449 24 K N 2.240 122.752 120.400 0.188 0.000 2.548 24 K HA -0.110 4.210 4.320 -0.000 0.000 0.277 24 K C -0.366 176.307 176.600 0.121 0.000 1.001 24 K CA 0.142 56.531 56.287 0.169 0.000 1.102 24 K CB 0.301 32.893 32.500 0.153 0.000 0.848 24 K HN 0.240 nan 8.250 nan 0.000 0.487 25 L N 3.358 124.657 121.223 0.127 0.000 2.352 25 L HA 0.199 4.539 4.340 -0.000 0.000 0.269 25 L C 0.165 177.125 176.870 0.150 0.000 1.034 25 L CA -0.110 54.801 54.840 0.119 0.000 0.806 25 L CB 1.581 43.684 42.059 0.074 0.000 1.244 25 L HN 0.724 nan 8.230 nan 0.000 0.447 26 D N 2.403 122.846 120.400 0.073 0.000 2.994 26 D HA 0.234 4.874 4.640 -0.000 0.000 0.240 26 D C 0.526 176.841 176.300 0.026 0.000 1.195 26 D CA 0.198 54.215 54.000 0.028 0.000 0.957 26 D CB 0.610 41.411 40.800 0.001 0.000 1.105 26 D HN 0.189 nan 8.370 nan 0.000 0.477 27 I N -0.426 120.194 120.570 0.084 0.000 4.371 27 I HA 0.733 4.903 4.170 -0.000 0.000 0.216 27 I C -0.037 176.091 176.117 0.019 0.000 0.978 27 I CA -1.318 60.018 61.300 0.059 0.000 1.572 27 I CB 0.147 38.197 38.000 0.083 0.000 1.275 27 I HN -0.072 nan 8.210 nan 0.000 0.399 28 A N -0.427 122.432 122.820 0.065 0.000 2.565 28 A HA 0.559 4.879 4.320 -0.000 0.000 0.298 28 A C 0.112 177.735 177.584 0.065 0.000 1.062 28 A CA 0.366 52.398 52.037 -0.009 0.000 0.723 28 A CB 0.642 19.615 19.000 -0.046 0.000 1.282 28 A HN 0.790 nan 8.150 nan 0.000 0.400 29 T N 0.996 115.593 114.554 0.071 0.000 13.512 29 T HA -0.303 4.047 4.350 -0.000 0.000 0.419 29 T C 1.164 175.909 174.700 0.075 0.000 1.441 29 T CA 2.873 65.019 62.100 0.077 0.000 2.352 29 T CB -1.291 67.595 68.868 0.030 0.000 2.794 29 T HN 2.434 nan 8.240 nan 0.000 0.542 30 G N 1.563 110.385 108.800 0.036 0.000 3.881 30 G HA2 0.582 4.542 3.960 -0.000 0.000 0.319 30 G HA3 0.582 4.542 3.960 -0.000 0.000 0.319 30 G C -0.487 174.414 174.900 0.000 0.000 1.472 30 G CA 0.177 45.286 45.100 0.016 0.000 0.851 30 G HN 0.653 nan 8.290 nan 0.000 0.495 31 E N 0.775 120.973 120.200 -0.003 0.000 3.491 31 E HA 0.661 5.011 4.350 -0.000 0.000 0.337 31 E C -0.368 176.208 176.600 -0.040 0.000 0.545 31 E CA -0.340 56.047 56.400 -0.021 0.000 2.130 31 E CB 1.275 30.963 29.700 -0.020 0.000 2.087 31 E HN 0.187 nan 8.360 nan 0.000 0.434 32 T N 1.052 115.571 114.554 -0.059 0.000 2.928 32 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 32 T C -1.371 173.248 174.700 -0.134 0.000 1.000 32 T CA -0.670 61.377 62.100 -0.087 0.000 0.989 32 T CB 1.268 70.089 68.868 -0.079 0.000 1.005 32 T HN 0.335 nan 8.240 nan 0.000 0.442 33 V N 0.985 120.784 119.914 -0.191 0.000 2.656 33 V HA 0.808 4.928 4.120 -0.000 0.000 0.307 33 V C -0.942 174.865 176.094 -0.478 0.000 1.051 33 V CA -0.919 61.177 62.300 -0.340 0.000 0.893 33 V CB 2.062 33.651 31.823 -0.389 0.000 0.999 33 V HN 0.860 nan 8.190 nan 0.000 0.426 34 E N 3.932 123.798 120.200 -0.556 0.000 2.234 34 E HA 0.536 4.886 4.350 -0.000 0.000 0.266 34 E C -1.754 174.460 176.600 -0.642 0.000 0.877 34 E CA -0.482 55.621 56.400 -0.494 0.000 0.758 34 E CB 2.493 32.041 29.700 -0.254 0.000 1.170 34 E HN 0.730 nan 8.360 nan 0.000 0.415 35 F N 1.632 121.441 119.950 -0.236 0.000 2.395 35 F HA 0.287 4.814 4.527 -0.000 0.000 0.347 35 F C 1.269 176.933 175.800 -0.228 0.000 1.157 35 F CA -0.506 57.339 58.000 -0.258 0.000 1.272 35 F CB 0.572 39.342 39.000 -0.383 0.000 1.607 35 F HN 0.651 nan 8.300 nan 0.000 0.571 36 A N 0.709 123.475 122.820 -0.090 0.000 2.186 36 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 36 A C 0.808 178.336 177.584 -0.093 0.000 1.159 36 A CA 0.776 52.767 52.037 -0.075 0.000 0.680 36 A CB -0.826 18.128 19.000 -0.077 0.000 0.787 36 A HN 0.598 nan 8.150 nan 0.000 0.467 37 E N -0.129 119.930 120.200 -0.236 0.000 2.028 37 E HA 0.501 4.851 4.350 -0.000 0.000 0.266 37 E C -0.740 175.647 176.600 -0.355 0.000 0.962 37 E CA -0.563 55.492 56.400 -0.575 0.000 0.784 37 E CB 0.961 29.788 29.700 -1.454 0.000 1.114 37 E HN 0.081 nan 8.360 nan 0.000 0.414 38 V N 4.944 124.979 119.914 0.202 0.000 2.540 38 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 38 V C -0.224 176.157 176.094 0.478 0.000 1.035 38 V CA -1.011 61.526 62.300 0.394 0.000 0.873 38 V CB 1.292 33.251 31.823 0.227 0.000 0.992 38 V HN 0.821 nan 8.190 nan 0.000 0.428 39 L N 4.331 125.802 121.223 0.414 0.000 2.912 39 L HA 0.721 5.061 4.340 -0.000 0.000 0.240 39 L C -0.131 176.795 176.870 0.093 0.000 1.262 39 L CA 0.083 55.022 54.840 0.164 0.000 1.058 39 L CB 0.017 42.063 42.059 -0.022 0.000 1.383 39 L HN 0.731 nan 8.230 nan 0.000 0.512 40 M N 1.414 121.090 119.600 0.127 0.000 2.636 40 M HA 0.298 4.778 4.480 -0.000 0.000 0.250 40 M C -2.475 173.903 176.300 0.129 0.000 0.858 40 M CA -0.254 55.099 55.300 0.090 0.000 0.851 40 M CB 1.478 34.097 32.600 0.033 0.000 1.784 40 M HN 0.054 nan 8.290 nan 0.000 0.594 41 I N 2.270 122.913 120.570 0.121 0.000 2.730 41 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 41 I C 0.487 176.700 176.117 0.160 0.000 1.089 41 I CA -0.260 61.126 61.300 0.143 0.000 1.041 41 I CB 1.471 39.535 38.000 0.108 0.000 1.235 41 I HN 0.941 nan 8.210 nan 0.000 0.423 42 A N 5.137 128.069 122.820 0.186 0.000 2.250 42 A HA 0.194 4.514 4.320 -0.000 0.000 0.222 42 A C 1.173 178.813 177.584 0.094 0.000 1.768 42 A CA 1.178 53.331 52.037 0.193 0.000 0.660 42 A CB -0.584 18.516 19.000 0.166 0.000 1.318 42 A HN 0.965 nan 8.150 nan 0.000 0.527 43 N N -0.856 117.872 118.700 0.046 0.000 1.150 43 N HA -0.303 4.437 4.740 -0.000 0.000 0.130 43 N C 1.377 176.904 175.510 0.028 0.000 0.650 43 N CA 2.409 55.475 53.050 0.026 0.000 0.910 43 N CB -1.771 36.733 38.487 0.030 0.000 1.255 43 N HN 0.955 nan 8.380 nan 0.000 0.537 44 G N 0.428 109.245 108.800 0.030 0.000 2.395 44 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.214 44 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.214 44 G C 0.545 175.467 174.900 0.036 0.000 1.177 44 G CA 1.362 46.478 45.100 0.027 0.000 0.794 44 G HN 0.854 nan 8.290 nan 0.000 0.532 45 E N 0.113 120.338 120.200 0.043 0.000 2.331 45 E HA 0.193 4.543 4.350 -0.000 0.000 0.275 45 E C -1.261 175.375 176.600 0.059 0.000 0.895 45 E CA -0.623 55.805 56.400 0.047 0.000 0.753 45 E CB 1.951 31.672 29.700 0.034 0.000 1.216 45 E HN 0.200 nan 8.360 nan 0.000 0.434 46 E N 2.695 122.934 120.200 0.065 0.000 2.491 46 E HA 0.054 4.404 4.350 -0.000 0.000 0.250 46 E C -0.436 176.195 176.600 0.051 0.000 1.061 46 E CA -0.059 56.382 56.400 0.069 0.000 0.942 46 E CB 0.480 30.210 29.700 0.050 0.000 0.957 46 E HN 0.142 nan 8.360 nan 0.000 0.480 47 V N 6.903 126.853 119.914 0.060 0.000 2.157 47 V HA -0.017 4.103 4.120 -0.000 0.000 0.241 47 V C -0.161 175.959 176.094 0.043 0.000 1.349 47 V CA -0.176 62.154 62.300 0.050 0.000 1.319 47 V CB -0.747 31.111 31.823 0.059 0.000 1.421 47 V HN 0.547 nan 8.190 nan 0.000 0.501 48 K N 3.589 124.005 120.400 0.026 0.000 2.414 48 K HA 0.320 4.640 4.320 -0.000 0.000 0.272 48 K C -0.116 176.492 176.600 0.012 0.000 0.993 48 K CA -0.132 56.162 56.287 0.011 0.000 0.964 48 K CB 0.219 32.718 32.500 -0.002 0.000 0.925 48 K HN 0.635 nan 8.250 nan 0.000 0.487 49 I N -1.280 119.290 120.570 -0.001 0.000 2.307 49 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 49 I C 1.041 177.143 176.117 -0.025 0.000 1.054 49 I CA -0.442 60.855 61.300 -0.004 0.000 1.218 49 I CB 1.121 39.110 38.000 -0.018 0.000 1.398 49 I HN 0.660 nan 8.210 nan 0.000 0.475 50 G N 5.476 114.269 108.800 -0.011 0.000 2.462 50 G HA2 0.001 3.961 3.960 -0.000 0.000 0.220 50 G HA3 0.001 3.961 3.960 -0.000 0.000 0.220 50 G C 0.696 175.580 174.900 -0.027 0.000 1.121 50 G CA 1.226 46.316 45.100 -0.016 0.000 0.758 50 G HN 0.681 nan 8.290 nan 0.000 0.559 51 V N -4.392 115.506 119.914 -0.027 0.000 3.155 51 V HA 0.654 4.774 4.120 -0.000 0.000 0.313 51 V C -2.846 173.189 176.094 -0.098 0.000 1.162 51 V CA -3.228 59.048 62.300 -0.040 0.000 1.048 51 V CB 1.637 33.459 31.823 -0.001 0.000 1.092 51 V HN -0.173 nan 8.190 nan 0.000 0.447 52 P HA 0.321 nan 4.420 nan 0.000 0.258 52 P C -1.122 175.975 177.300 -0.338 0.000 1.214 52 P CA 0.528 63.366 63.100 -0.437 0.000 0.872 52 P CB -0.897 30.620 31.700 -0.306 0.000 0.890 53 F N -0.154 119.821 119.950 0.043 0.000 2.117 53 F HA -0.200 4.327 4.527 -0.000 0.000 0.474 53 F C 0.696 176.522 175.800 0.043 0.000 1.237 53 F CA -0.362 57.670 58.000 0.053 0.000 1.530 53 F CB -1.680 37.361 39.000 0.068 0.000 2.435 53 F HN 0.126 nan 8.300 nan 0.000 0.727 54 V N 5.621 125.646 119.914 0.185 0.000 2.694 54 V HA 0.016 4.136 4.120 -0.000 0.000 0.306 54 V C 1.442 177.611 176.094 0.125 0.000 1.054 54 V CA 0.536 62.908 62.300 0.119 0.000 1.161 54 V CB 0.754 32.632 31.823 0.091 0.000 0.916 54 V HN 0.918 nan 8.190 nan 0.000 0.490 55 D N 5.170 125.625 120.400 0.092 0.000 2.269 55 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 55 D C 1.088 177.428 176.300 0.067 0.000 1.007 55 D CA 1.749 55.795 54.000 0.077 0.000 0.855 55 D CB -1.123 39.709 40.800 0.054 0.000 0.979 55 D HN 0.774 nan 8.370 nan 0.000 0.452 56 G N -0.893 107.941 108.800 0.056 0.000 2.647 56 G HA2 0.378 4.338 3.960 -0.000 0.000 0.271 56 G HA3 0.378 4.338 3.960 -0.000 0.000 0.271 56 G C 0.574 175.507 174.900 0.055 0.000 1.300 56 G CA 0.781 45.908 45.100 0.046 0.000 0.997 56 G HN 1.051 nan 8.290 nan 0.000 0.533 57 G N -2.820 106.006 108.800 0.043 0.000 3.129 57 G HA2 0.295 4.255 3.960 -0.000 0.000 0.686 57 G HA3 0.295 4.255 3.960 -0.000 0.000 0.686 57 G C -0.526 174.396 174.900 0.036 0.000 0.989 57 G CA 0.063 45.192 45.100 0.047 0.000 0.810 57 G HN 1.920 nan 8.290 nan 0.000 0.539 58 V N 4.906 124.831 119.914 0.018 0.000 2.612 58 V HA 0.723 4.843 4.120 -0.000 0.000 0.301 58 V C 0.333 176.420 176.094 -0.011 0.000 1.059 58 V CA -1.226 61.071 62.300 -0.005 0.000 0.886 58 V CB 1.368 33.174 31.823 -0.028 0.000 1.007 58 V HN 0.876 nan 8.190 nan 0.000 0.426 59 I N 6.170 126.732 120.570 -0.013 0.000 2.474 59 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 59 I C 0.157 176.244 176.117 -0.050 0.000 1.048 59 I CA -0.319 60.962 61.300 -0.032 0.000 1.383 59 I CB 1.078 39.014 38.000 -0.107 0.000 1.412 59 I HN 0.561 nan 8.210 nan 0.000 0.531 60 K N 4.526 124.895 120.400 -0.052 0.000 2.208 60 K HA 0.865 5.185 4.320 -0.000 0.000 0.247 60 K C -0.939 175.627 176.600 -0.056 0.000 0.953 60 K CA -0.621 55.620 56.287 -0.078 0.000 0.837 60 K CB 2.340 34.803 32.500 -0.062 0.000 1.131 60 K HN 0.726 nan 8.250 nan 0.000 0.431 61 A N 1.235 124.006 122.820 -0.081 0.000 2.515 61 A HA 0.394 4.714 4.320 -0.000 0.000 0.298 61 A C -1.499 176.054 177.584 -0.052 0.000 1.059 61 A CA -0.627 51.385 52.037 -0.040 0.000 0.698 61 A CB 1.433 20.442 19.000 0.015 0.000 1.289 61 A HN 0.786 nan 8.150 nan 0.000 0.404 62 E N 2.193 122.375 120.200 -0.030 0.000 2.121 62 E HA 0.473 4.823 4.350 -0.000 0.000 0.255 62 E C -1.106 175.475 176.600 -0.032 0.000 0.906 62 E CA -0.500 55.882 56.400 -0.031 0.000 0.745 62 E CB 0.834 30.521 29.700 -0.021 0.000 1.155 62 E HN 0.462 nan 8.360 nan 0.000 0.424 63 V N 4.426 124.317 119.914 -0.040 0.000 2.485 63 V HA 0.023 4.143 4.120 -0.000 0.000 0.287 63 V C 0.262 176.331 176.094 -0.041 0.000 1.022 63 V CA -0.192 62.079 62.300 -0.050 0.000 1.067 63 V CB 0.793 32.594 31.823 -0.036 0.000 0.967 63 V HN 0.471 nan 8.190 nan 0.000 0.479 64 V N 4.301 124.174 119.914 -0.069 0.000 2.260 64 V HA 0.743 4.863 4.120 -0.000 0.000 0.263 64 V C 0.415 176.467 176.094 -0.069 0.000 1.036 64 V CA -0.103 62.168 62.300 -0.049 0.000 0.874 64 V CB -0.196 31.603 31.823 -0.041 0.000 1.116 64 V HN 1.466 nan 8.190 nan 0.000 0.454 65 A N 2.399 125.214 122.820 -0.008 0.000 2.435 65 A HA -0.105 4.215 4.320 -0.000 0.000 0.686 65 A C -0.295 177.281 177.584 -0.013 0.000 0.138 65 A CA 0.055 52.134 52.037 0.069 0.000 0.025 65 A CB -1.120 17.909 19.000 0.049 0.000 3.974 65 A HN 0.975 nan 8.150 nan 0.000 0.548 66 H N 0.510 119.573 119.070 -0.012 0.000 2.482 66 H HA 0.771 5.327 4.556 -0.000 0.000 0.344 66 H C 0.987 176.390 175.328 0.124 0.000 1.151 66 H CA 0.314 56.383 56.048 0.035 0.000 1.300 66 H CB 1.353 31.217 29.762 0.169 0.000 1.494 66 H HN 1.479 nan 8.280 nan 0.000 0.542 67 G N -0.085 108.917 108.800 0.336 0.000 2.706 67 G HA2 0.595 4.555 3.960 -0.000 0.000 0.307 67 G HA3 0.595 4.555 3.960 -0.000 0.000 0.307 67 G C -1.383 173.646 174.900 0.216 0.000 1.307 67 G CA -1.085 44.188 45.100 0.288 0.000 0.790 67 G HN 0.478 nan 8.290 nan 0.000 0.503 68 R N -0.271 120.223 120.500 -0.010 0.000 2.569 68 R HA 0.491 4.831 4.340 -0.000 0.000 0.293 68 R C 0.434 176.607 176.300 -0.212 0.000 1.186 68 R CA -0.354 55.596 56.100 -0.250 0.000 0.956 68 R CB 1.684 31.645 30.300 -0.565 0.000 1.196 68 R HN 0.861 nan 8.270 nan 0.000 0.444 69 G N 1.588 110.224 108.800 -0.275 0.000 2.631 69 G HA2 0.076 4.036 3.960 -0.000 0.000 0.271 69 G HA3 0.076 4.036 3.960 -0.000 0.000 0.271 69 G C -0.346 174.448 174.900 -0.176 0.000 1.302 69 G CA -0.528 44.415 45.100 -0.263 0.000 1.002 69 G HN 0.466 nan 8.290 nan 0.000 0.519 70 E N -0.282 119.838 120.200 -0.134 0.000 2.508 70 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 70 E C 0.460 177.015 176.600 -0.074 0.000 1.010 70 E CA 0.402 56.748 56.400 -0.090 0.000 0.955 70 E CB 0.321 29.980 29.700 -0.068 0.000 0.946 70 E HN 0.548 nan 8.360 nan 0.000 0.454 71 K N 0.131 120.496 120.400 -0.057 0.000 2.249 71 K HA 0.414 4.734 4.320 -0.000 0.000 0.280 71 K C -0.515 176.084 176.600 -0.002 0.000 1.033 71 K CA -0.917 55.352 56.287 -0.030 0.000 0.946 71 K CB 0.897 33.377 32.500 -0.033 0.000 1.005 71 K HN 0.310 nan 8.250 nan 0.000 0.469 72 V N -0.496 119.439 119.914 0.036 0.000 2.378 72 V HA 0.386 4.506 4.120 -0.000 0.000 0.288 72 V C -0.723 175.390 176.094 0.030 0.000 1.016 72 V CA -1.157 61.159 62.300 0.026 0.000 0.840 72 V CB 0.982 32.821 31.823 0.026 0.000 0.994 72 V HN 0.626 nan 8.190 nan 0.000 0.431 73 K N 4.985 125.392 120.400 0.012 0.000 2.416 73 K HA 0.549 4.869 4.320 -0.000 0.000 0.283 73 K C -0.452 176.150 176.600 0.004 0.000 1.037 73 K CA 0.326 56.619 56.287 0.010 0.000 0.995 73 K CB 0.420 32.919 32.500 -0.001 0.000 0.938 73 K HN 0.812 nan 8.250 nan 0.000 0.475 74 I N 2.658 123.233 120.570 0.008 0.000 2.562 74 I HA 0.436 4.606 4.170 -0.000 0.000 0.301 74 I C -0.713 175.408 176.117 0.005 0.000 1.003 74 I CA -1.243 60.058 61.300 0.001 0.000 1.127 74 I CB 1.787 39.785 38.000 -0.003 0.000 1.304 74 I HN 0.193 nan 8.210 nan 0.000 0.446 75 V N 2.327 122.243 119.914 0.002 0.000 2.707 75 V HA 0.268 4.388 4.120 -0.000 0.000 0.271 75 V C -0.600 175.500 176.094 0.010 0.000 1.013 75 V CA -0.961 61.342 62.300 0.005 0.000 0.908 75 V CB 0.821 32.639 31.823 -0.008 0.000 1.051 75 V HN 0.840 nan 8.190 nan 0.000 0.476 76 K N 3.633 124.033 120.400 0.000 0.000 2.180 76 K HA 0.471 4.791 4.320 -0.000 0.000 0.250 76 K C -0.548 175.965 176.600 -0.144 0.000 1.135 76 K CA -0.398 55.873 56.287 -0.026 0.000 1.037 76 K CB 0.706 33.211 32.500 0.008 0.000 1.624 76 K HN 0.610 nan 8.250 nan 0.000 0.382 77 F N 2.420 122.224 119.950 -0.244 0.000 2.450 77 F HA 0.169 4.696 4.527 -0.000 0.000 0.339 77 F C 0.269 175.883 175.800 -0.311 0.000 1.146 77 F CA -0.337 57.470 58.000 -0.323 0.000 1.267 77 F CB 0.849 39.741 39.000 -0.180 0.000 1.178 77 F HN 0.485 nan 8.300 nan 0.000 0.585 78 R N 5.040 124.934 120.500 -1.010 0.000 2.531 78 R HA 0.278 4.618 4.340 -0.000 0.000 0.293 78 R C -1.189 174.694 176.300 -0.694 0.000 1.124 78 R CA -0.898 54.845 56.100 -0.596 0.000 0.945 78 R CB 0.878 31.010 30.300 -0.281 0.000 1.195 78 R HN 0.838 nan 8.270 nan 0.000 0.433 79 R N 2.576 122.820 120.500 -0.427 0.000 2.582 79 R HA 0.384 4.724 4.340 -0.000 0.000 0.271 79 R C 0.290 176.508 176.300 -0.136 0.000 1.078 79 R CA -0.323 55.611 56.100 -0.276 0.000 1.127 79 R CB 0.919 31.201 30.300 -0.029 0.000 1.038 79 R HN 0.830 nan 8.270 nan 0.000 0.500 80 R N 0.283 120.745 120.500 -0.064 0.000 1.354 80 R HA -0.172 4.168 4.340 -0.000 0.000 0.055 80 R C 0.309 176.612 176.300 0.005 0.000 0.949 80 R CA 2.095 58.189 56.100 -0.011 0.000 1.971 80 R CB -1.664 28.631 30.300 -0.008 0.000 0.284 80 R HN 0.676 nan 8.270 nan 0.000 0.723 81 K N 0.934 121.322 120.400 -0.021 0.000 2.665 81 K HA 0.102 4.422 4.320 -0.000 0.000 0.214 81 K C -0.543 176.102 176.600 0.075 0.000 1.032 81 K CA 0.779 57.082 56.287 0.028 0.000 1.198 81 K CB -0.767 31.744 32.500 0.018 0.000 0.941 81 K HN 0.571 nan 8.250 nan 0.000 0.491 82 H N -0.637 118.418 119.070 -0.025 0.000 2.415 82 H HA -0.292 4.264 4.556 -0.000 0.000 0.323 82 H C -1.505 173.866 175.328 0.072 0.000 1.035 82 H CA 0.892 56.948 56.048 0.014 0.000 1.098 82 H CB -1.901 27.880 29.762 0.032 0.000 1.575 82 H HN 0.452 nan 8.280 nan 0.000 0.387 83 Y N 2.502 122.591 120.300 -0.352 0.000 2.396 83 Y HA 0.561 5.111 4.550 -0.000 0.000 0.332 83 Y C -1.122 174.609 175.900 -0.282 0.000 1.034 83 Y CA -0.751 57.138 58.100 -0.353 0.000 1.057 83 Y CB 1.023 39.317 38.460 -0.276 0.000 1.220 83 Y HN 0.604 nan 8.280 nan 0.000 0.440 84 R N 4.882 125.232 120.500 -0.251 0.000 2.774 84 R HA 0.690 5.030 4.340 -0.000 0.000 0.272 84 R C -2.245 174.027 176.300 -0.047 0.000 1.000 84 R CA -1.258 54.724 56.100 -0.196 0.000 0.906 84 R CB 2.677 33.142 30.300 0.276 0.000 1.227 84 R HN 0.703 nan 8.270 nan 0.000 0.468 85 K N 1.898 122.281 120.400 -0.027 0.000 2.571 85 K HA 0.204 4.524 4.320 -0.000 0.000 0.252 85 K C -1.758 174.866 176.600 0.041 0.000 0.956 85 K CA -0.487 55.836 56.287 0.059 0.000 0.822 85 K CB 2.270 34.853 32.500 0.137 0.000 1.286 85 K HN 0.704 nan 8.250 nan 0.000 0.439 86 Q N 2.174 122.001 119.800 0.046 0.000 2.337 86 Q HA 0.420 4.760 4.340 -0.000 0.000 0.266 86 Q C -1.233 174.789 176.000 0.037 0.000 1.023 86 Q CA -0.669 55.153 55.803 0.031 0.000 0.829 86 Q CB 2.685 31.436 28.738 0.021 0.000 1.306 86 Q HN 0.517 nan 8.270 nan 0.000 0.449 87 Q N 0.382 120.203 119.800 0.034 0.000 2.544 87 Q HA 0.842 5.182 4.340 -0.000 0.000 0.291 87 Q C -1.153 174.875 176.000 0.046 0.000 1.068 87 Q CA -0.929 54.899 55.803 0.043 0.000 0.785 87 Q CB 2.120 30.886 28.738 0.047 0.000 1.481 87 Q HN 0.794 nan 8.270 nan 0.000 0.430 88 G N -0.232 108.606 108.800 0.064 0.000 2.818 88 G HA2 0.650 4.610 3.960 -0.000 0.000 0.286 88 G HA3 0.650 4.610 3.960 -0.000 0.000 0.286 88 G C -1.961 173.033 174.900 0.157 0.000 1.364 88 G CA -0.352 44.796 45.100 0.079 0.000 0.938 88 G HN 0.776 nan 8.290 nan 0.000 0.490 89 H N -1.463 117.608 119.070 0.002 0.000 3.057 89 H HA 0.406 4.962 4.556 -0.000 0.000 0.295 89 H C 0.399 175.718 175.328 -0.016 0.000 1.131 89 H CA -0.530 55.523 56.048 0.008 0.000 1.560 89 H CB 1.320 31.094 29.762 0.020 0.000 2.108 89 H HN 0.433 nan 8.280 nan 0.000 0.487 90 R N 1.850 122.030 120.500 -0.534 0.000 2.051 90 R HA 0.230 4.570 4.340 -0.000 0.000 0.218 90 R C -0.500 175.498 176.300 -0.504 0.000 1.188 90 R CA 1.211 57.054 56.100 -0.427 0.000 0.992 90 R CB 0.046 30.118 30.300 -0.380 0.000 0.883 90 R HN 0.775 nan 8.270 nan 0.000 0.444 91 Q N -1.353 118.106 119.800 -0.569 0.000 3.062 91 Q HA -0.148 4.192 4.340 -0.000 0.000 0.085 91 Q C -1.788 174.201 176.000 -0.019 0.000 1.615 91 Q CA 0.480 56.191 55.803 -0.154 0.000 0.328 91 Q CB -1.007 27.782 28.738 0.086 0.000 0.592 91 Q HN 0.247 nan 8.270 nan 0.000 0.321 92 W N 5.511 126.847 121.300 0.060 0.000 2.213 92 W HA 0.791 5.451 4.660 -0.000 0.000 0.356 92 W C 0.599 177.296 176.519 0.297 0.000 1.273 92 W CA 0.381 57.824 57.345 0.164 0.000 1.391 92 W CB 0.664 30.212 29.460 0.147 0.000 1.187 92 W HN 0.649 nan 8.180 nan 0.000 0.649 93 F N -0.833 119.301 119.950 0.306 0.000 2.807 93 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 93 F C -0.655 175.216 175.800 0.118 0.000 1.162 93 F CA -0.924 57.181 58.000 0.175 0.000 0.910 93 F CB 1.210 40.270 39.000 0.100 0.000 1.314 93 F HN 0.425 nan 8.300 nan 0.000 0.454 94 T N -1.176 113.047 114.554 -0.553 0.000 2.742 94 T HA 0.749 5.099 4.350 -0.000 0.000 0.282 94 T C -1.887 172.328 174.700 -0.809 0.000 1.025 94 T CA -0.567 61.053 62.100 -0.801 0.000 1.020 94 T CB 2.178 70.629 68.868 -0.696 0.000 1.317 94 T HN 0.690 nan 8.240 nan 0.000 0.538 95 D N -0.234 119.842 120.400 -0.539 0.000 2.857 95 D HA 0.585 5.225 4.640 -0.000 0.000 0.227 95 D C -0.938 175.262 176.300 -0.167 0.000 1.192 95 D CA -0.407 53.406 54.000 -0.310 0.000 0.857 95 D CB 2.183 42.825 40.800 -0.263 0.000 1.645 95 D HN 0.787 nan 8.370 nan 0.000 0.482 96 V N -0.656 119.211 119.914 -0.078 0.000 2.789 96 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 96 V C 0.441 176.535 176.094 0.000 0.000 1.073 96 V CA -0.902 61.384 62.300 -0.023 0.000 0.921 96 V CB 2.244 34.093 31.823 0.044 0.000 1.009 96 V HN 0.559 nan 8.190 nan 0.000 0.426 97 K N 1.973 122.372 120.400 -0.001 0.000 2.404 97 K HA 0.376 4.696 4.320 -0.000 0.000 0.194 97 K C -0.138 176.471 176.600 0.016 0.000 1.023 97 K CA -0.227 56.064 56.287 0.007 0.000 1.094 97 K CB -0.096 32.403 32.500 -0.001 0.000 0.841 97 K HN 0.742 nan 8.250 nan 0.000 0.523 98 I N 2.014 122.595 120.570 0.018 0.000 7.519 98 I HA -0.280 3.890 4.170 -0.000 0.000 0.126 98 I C 1.132 177.254 176.117 0.007 0.000 1.690 98 I CA 0.978 62.288 61.300 0.016 0.000 2.282 98 I CB -1.397 36.628 38.000 0.042 0.000 3.386 98 I HN 0.350 nan 8.210 nan 0.000 0.238 99 T N 0.604 115.154 114.554 -0.006 0.000 2.942 99 T HA 0.409 4.759 4.350 -0.000 0.000 0.265 99 T C 0.895 175.591 174.700 -0.006 0.000 1.062 99 T CA 0.726 62.821 62.100 -0.009 0.000 1.139 99 T CB 0.287 69.144 68.868 -0.018 0.000 0.883 99 T HN 1.180 nan 8.240 nan 0.000 0.468 100 G N 0.178 108.973 108.800 -0.008 0.000 2.667 100 G HA2 0.565 4.525 3.960 -0.000 0.000 0.294 100 G HA3 0.565 4.525 3.960 -0.000 0.000 0.294 100 G C -1.695 173.205 174.900 0.000 0.000 1.467 100 G CA -1.082 44.016 45.100 -0.003 0.000 0.852 100 G HN 0.343 nan 8.290 nan 0.000 0.521 101 I N 2.495 123.071 120.570 0.010 0.000 2.502 101 I HA 0.237 4.407 4.170 -0.000 0.000 0.276 101 I C 0.826 176.956 176.117 0.020 0.000 1.057 101 I CA -0.722 60.591 61.300 0.022 0.000 1.163 101 I CB 1.530 39.555 38.000 0.042 0.000 1.288 101 I HN 0.532 nan 8.210 nan 0.000 0.479 102 S N 4.624 120.331 115.700 0.013 0.000 2.537 102 S HA 0.486 4.956 4.470 -0.000 0.000 0.286 102 S C 0.567 175.181 174.600 0.024 0.000 1.299 102 S CA -0.578 57.630 58.200 0.012 0.000 1.067 102 S CB 1.151 64.353 63.200 0.004 0.000 0.864 102 S HN 0.621 nan 8.310 nan 0.000 0.494 103 A N 0.000 122.834 122.820 0.023 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.054 52.037 0.029 0.000 0.836 103 A CB 0.000 19.014 19.000 0.024 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486