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 3i9c_1_Q DATA FIRST_RESID 2 DATA SEQUENCE ARLTAYERRK FRVRNRIKRT GRLRLSVFRS LKHIYAQIID DEKGVTLVSA DATA SEQUENCE SSLALKLKGN KTEVARQVGR ALAEKALALG IKQVAFDRGP YKYHGRVKAL DATA SEQUENCE AEGAREGGLE F 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 R N 1.711 122.222 120.500 0.018 0.000 2.577 3 R HA 0.540 4.880 4.340 0.000 0.000 0.269 3 R C -0.058 176.261 176.300 0.031 0.000 1.084 3 R CA -0.389 55.724 56.100 0.021 0.000 1.163 3 R CB 0.603 30.914 30.300 0.018 0.000 1.100 3 R HN 1.935 nan 8.270 nan 0.000 0.547 4 L N 1.992 123.239 121.223 0.040 0.000 3.244 4 L HA -0.212 4.128 4.340 0.000 0.000 0.589 4 L C -0.297 176.608 176.870 0.058 0.000 1.005 4 L CA 1.218 56.094 54.840 0.059 0.000 1.258 4 L CB -0.862 41.237 42.059 0.066 0.000 1.311 4 L HN 0.904 nan 8.230 nan 0.000 0.677 5 T N 1.993 116.584 114.554 0.062 0.000 2.946 5 T HA 0.454 4.804 4.350 0.000 0.000 0.311 5 T C 1.559 176.310 174.700 0.085 0.000 1.063 5 T CA -0.031 62.111 62.100 0.071 0.000 1.139 5 T CB 1.352 70.269 68.868 0.082 0.000 0.994 5 T HN 1.292 nan 8.240 nan 0.000 0.547 6 A N 2.488 125.354 122.820 0.075 0.000 2.131 6 A HA 0.001 4.321 4.320 0.000 0.000 0.220 6 A C 1.664 179.283 177.584 0.057 0.000 1.158 6 A CA 1.252 53.323 52.037 0.058 0.000 0.665 6 A CB -1.199 17.830 19.000 0.049 0.000 0.795 6 A HN 1.002 nan 8.150 nan 0.000 0.460 7 Y N 1.313 121.593 120.300 -0.034 0.000 2.181 7 Y HA -0.252 4.298 4.550 0.000 0.000 0.253 7 Y C 2.388 178.224 175.900 -0.107 0.000 1.066 7 Y CA 2.319 60.379 58.100 -0.067 0.000 1.060 7 Y CB -0.586 37.832 38.460 -0.071 0.000 1.002 7 Y HN 0.539 nan 8.280 nan 0.000 0.475 8 E N 0.393 120.575 120.200 -0.031 0.000 2.401 8 E HA -0.335 4.015 4.350 0.000 0.000 0.204 8 E C 2.046 178.523 176.600 -0.206 0.000 1.036 8 E CA 1.420 57.672 56.400 -0.246 0.000 0.856 8 E CB -0.638 28.982 29.700 -0.134 0.000 0.770 8 E HN 0.498 nan 8.360 nan 0.000 0.527 9 R N 0.855 121.328 120.500 -0.046 0.000 2.280 9 R HA -0.018 4.322 4.340 0.000 0.000 0.207 9 R C 1.745 178.048 176.300 0.006 0.000 1.043 9 R CA 0.808 56.948 56.100 0.067 0.000 1.006 9 R CB 0.174 30.501 30.300 0.045 0.000 0.885 9 R HN 0.146 nan 8.270 nan 0.000 0.467 10 R N -0.758 119.655 120.500 -0.145 0.000 2.167 10 R HA 0.072 4.412 4.340 0.000 0.000 0.201 10 R C 1.493 177.661 176.300 -0.219 0.000 1.024 10 R CA 0.417 56.415 56.100 -0.170 0.000 1.053 10 R CB 0.078 30.235 30.300 -0.239 0.000 0.987 10 R HN -0.093 nan 8.270 nan 0.000 0.493 11 K N 0.075 120.239 120.400 -0.394 0.000 2.743 11 K HA 0.016 4.336 4.320 0.000 0.000 0.219 11 K C 0.029 176.441 176.600 -0.312 0.000 1.003 11 K CA 0.596 56.624 56.287 -0.430 0.000 1.156 11 K CB 0.089 32.228 32.500 -0.601 0.000 0.932 11 K HN 0.158 nan 8.250 nan 0.000 0.490 12 F N -2.100 117.754 119.950 -0.161 0.000 1.964 12 F HA 0.094 4.621 4.527 0.000 0.000 0.248 12 F C 2.054 177.796 175.800 -0.097 0.000 1.051 12 F CA -0.790 57.142 58.000 -0.113 0.000 1.221 12 F CB 0.095 39.040 39.000 -0.092 0.000 1.497 12 F HN -0.109 nan 8.300 nan 0.000 0.653 13 R N 0.697 121.273 120.500 0.126 0.000 2.154 13 R HA -0.202 4.138 4.340 0.000 0.000 0.248 13 R C 1.689 177.990 176.300 0.001 0.000 1.155 13 R CA 1.949 58.068 56.100 0.031 0.000 0.979 13 R CB -0.368 29.936 30.300 0.006 0.000 0.869 13 R HN 0.316 nan 8.270 nan 0.000 0.452 14 V N -0.486 119.419 119.914 -0.016 0.000 3.431 14 V HA 0.055 4.175 4.120 0.000 0.000 0.253 14 V C 1.909 177.978 176.094 -0.042 0.000 1.184 14 V CA 0.549 62.824 62.300 -0.042 0.000 1.104 14 V CB 0.036 31.816 31.823 -0.073 0.000 0.799 14 V HN 0.171 nan 8.190 nan 0.000 0.462 15 R N 1.460 121.949 120.500 -0.017 0.000 2.061 15 R HA -0.015 4.325 4.340 0.000 0.000 0.230 15 R C 2.122 178.433 176.300 0.018 0.000 1.140 15 R CA 2.274 58.371 56.100 -0.005 0.000 0.940 15 R CB -0.755 29.570 30.300 0.043 0.000 0.839 15 R HN 0.579 nan 8.270 nan 0.000 0.429 16 N N 0.375 119.103 118.700 0.047 0.000 2.142 16 N HA -0.192 4.548 4.740 0.000 0.000 0.186 16 N C 1.739 177.242 175.510 -0.012 0.000 1.023 16 N CA 1.377 54.432 53.050 0.008 0.000 0.852 16 N CB -0.372 38.099 38.487 -0.027 0.000 0.998 16 N HN 0.122 nan 8.380 nan 0.000 0.424 17 R N 1.902 122.393 120.500 -0.014 0.000 2.122 17 R HA -0.084 4.256 4.340 0.000 0.000 0.236 17 R C 2.171 178.460 176.300 -0.018 0.000 1.129 17 R CA 1.498 57.587 56.100 -0.019 0.000 0.925 17 R CB -1.095 29.193 30.300 -0.020 0.000 0.850 17 R HN 0.199 nan 8.270 nan 0.000 0.431 18 I N 0.658 121.213 120.570 -0.025 0.000 2.091 18 I HA -0.274 3.896 4.170 0.000 0.000 0.239 18 I C 1.082 177.189 176.117 -0.017 0.000 1.061 18 I CA 1.491 62.775 61.300 -0.026 0.000 1.317 18 I CB -0.509 37.461 38.000 -0.050 0.000 1.031 18 I HN 0.217 nan 8.210 nan 0.000 0.401 19 K N 0.795 121.184 120.400 -0.017 0.000 2.455 19 K HA -0.099 4.221 4.320 0.000 0.000 0.269 19 K C 1.145 177.740 176.600 -0.008 0.000 0.972 19 K CA 0.485 56.766 56.287 -0.010 0.000 0.938 19 K CB 0.335 32.832 32.500 -0.006 0.000 0.931 19 K HN 0.204 nan 8.250 nan 0.000 0.507 20 R N -0.259 120.238 120.500 -0.005 0.000 2.976 20 R HA -0.196 4.144 4.340 0.000 0.000 0.357 20 R C 0.970 177.270 176.300 -0.001 0.000 0.430 20 R CA 2.325 58.422 56.100 -0.005 0.000 1.458 20 R CB -2.593 27.701 30.300 -0.010 0.000 1.742 20 R HN 0.880 nan 8.270 nan 0.000 0.315 21 T N -1.240 113.315 114.554 0.002 0.000 3.163 21 T HA 0.296 4.646 4.350 0.000 0.000 0.260 21 T C 1.598 176.305 174.700 0.012 0.000 1.156 21 T CA 1.769 63.874 62.100 0.008 0.000 1.072 21 T CB -0.106 68.769 68.868 0.012 0.000 0.937 21 T HN 1.220 nan 8.240 nan 0.000 0.528 22 G N 1.068 109.874 108.800 0.010 0.000 2.234 22 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 22 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 22 G C 0.509 175.420 174.900 0.018 0.000 0.987 22 G CA 0.255 45.362 45.100 0.012 0.000 0.625 22 G HN 0.694 nan 8.290 nan 0.000 0.532 23 R N -0.402 120.111 120.500 0.022 0.000 3.160 23 R HA 0.563 4.903 4.340 0.000 0.000 0.266 23 R C 0.812 177.128 176.300 0.027 0.000 1.167 23 R CA 0.139 56.257 56.100 0.031 0.000 1.124 23 R CB -0.096 30.227 30.300 0.039 0.000 1.034 23 R HN 0.181 nan 8.270 nan 0.000 0.536 24 L N 1.381 122.625 121.223 0.035 0.000 2.305 24 L HA 0.418 4.758 4.340 0.000 0.000 0.284 24 L C 0.020 176.905 176.870 0.024 0.000 1.013 24 L CA -0.470 54.389 54.840 0.032 0.000 0.819 24 L CB 1.225 43.311 42.059 0.046 0.000 1.227 24 L HN 0.545 nan 8.230 nan 0.000 0.417 25 R N 3.404 123.911 120.500 0.012 0.000 2.343 25 R HA 0.182 4.522 4.340 0.000 0.000 0.326 25 R C -0.182 176.125 176.300 0.012 0.000 1.055 25 R CA -0.059 56.039 56.100 -0.004 0.000 0.961 25 R CB 0.190 30.481 30.300 -0.015 0.000 0.978 25 R HN 0.615 nan 8.270 nan 0.000 0.443 26 L N 4.885 126.118 121.223 0.015 0.000 2.449 26 L HA 0.250 4.590 4.340 0.000 0.000 0.255 26 L C -0.698 176.206 176.870 0.056 0.000 1.167 26 L CA -0.180 54.705 54.840 0.076 0.000 1.090 26 L CB 0.581 42.718 42.059 0.130 0.000 1.385 26 L HN 0.688 nan 8.230 nan 0.000 0.411 27 S N 1.897 117.619 115.700 0.037 0.000 2.549 27 S HA 0.251 4.721 4.470 0.000 0.000 0.283 27 S C -0.099 174.570 174.600 0.114 0.000 1.320 27 S CA -0.431 57.784 58.200 0.024 0.000 1.058 27 S CB 1.429 64.640 63.200 0.018 0.000 0.882 27 S HN 0.352 nan 8.310 nan 0.000 0.498 28 V N 4.713 124.704 119.914 0.129 0.000 2.376 28 V HA 0.347 4.467 4.120 0.000 0.000 0.287 28 V C -0.543 175.792 176.094 0.402 0.000 1.015 28 V CA -0.619 61.831 62.300 0.250 0.000 0.834 28 V CB 0.713 32.677 31.823 0.236 0.000 1.001 28 V HN 0.872 nan 8.190 nan 0.000 0.428 29 F N 5.805 125.888 119.950 0.222 0.000 2.408 29 F HA 0.626 5.153 4.527 0.000 0.000 0.344 29 F C 0.412 176.325 175.800 0.188 0.000 1.112 29 F CA -0.794 57.364 58.000 0.264 0.000 1.096 29 F CB 0.848 39.942 39.000 0.156 0.000 1.129 29 F HN 0.387 nan 8.300 nan 0.000 0.486 30 R N 5.030 125.759 120.500 0.381 0.000 2.472 30 R HA 0.226 4.566 4.340 0.000 0.000 0.294 30 R C -1.157 175.044 176.300 -0.164 0.000 1.243 30 R CA -0.385 55.596 56.100 -0.197 0.000 1.023 30 R CB 1.148 31.039 30.300 -0.681 0.000 1.157 30 R HN 0.767 nan 8.270 nan 0.000 0.530 31 S N 3.192 118.749 115.700 -0.239 0.000 2.616 31 S HA 0.227 4.697 4.470 0.000 0.000 0.277 31 S C 1.579 176.129 174.600 -0.083 0.000 1.234 31 S CA -0.945 57.171 58.200 -0.139 0.000 1.028 31 S CB 1.113 64.192 63.200 -0.201 0.000 0.988 31 S HN 0.604 nan 8.310 nan 0.000 0.522 32 L N 0.177 121.373 121.223 -0.045 0.000 2.450 32 L HA -0.117 4.223 4.340 0.000 0.000 0.225 32 L C 1.868 178.679 176.870 -0.098 0.000 1.145 32 L CA 1.253 56.060 54.840 -0.056 0.000 0.801 32 L CB -0.975 41.067 42.059 -0.028 0.000 0.924 32 L HN 0.733 nan 8.230 nan 0.000 0.447 33 K N -2.425 117.901 120.400 -0.123 0.000 2.412 33 K HA 0.240 4.560 4.320 0.000 0.000 0.202 33 K C 0.318 176.629 176.600 -0.482 0.000 1.102 33 K CA -0.029 56.098 56.287 -0.266 0.000 1.027 33 K CB 0.774 33.124 32.500 -0.250 0.000 0.931 33 K HN 0.279 nan 8.250 nan 0.000 0.557 34 H N -0.819 118.174 119.070 -0.129 0.000 3.956 34 H HA 0.473 5.029 4.556 0.000 0.000 0.368 34 H C -1.271 173.938 175.328 -0.199 0.000 1.624 34 H CA -0.693 55.230 56.048 -0.209 0.000 1.102 34 H CB 1.605 31.152 29.762 -0.359 0.000 1.471 34 H HN -0.115 nan 8.280 nan 0.000 0.741 35 I N 0.894 121.407 120.570 -0.095 0.000 2.758 35 I HA 0.159 4.329 4.170 0.000 0.000 0.283 35 I C -2.056 174.011 176.117 -0.083 0.000 1.566 35 I CA -0.333 60.955 61.300 -0.021 0.000 1.084 35 I CB 0.864 38.852 38.000 -0.020 0.000 1.469 35 I HN 0.319 nan 8.210 nan 0.000 0.422 36 Y N 6.434 126.749 120.300 0.025 0.000 2.326 36 Y HA 0.787 5.337 4.550 0.000 0.000 0.331 36 Y C 0.351 176.334 175.900 0.138 0.000 0.962 36 Y CA -0.856 57.288 58.100 0.073 0.000 1.167 36 Y CB 1.786 40.305 38.460 0.099 0.000 1.148 36 Y HN 0.569 nan 8.280 nan 0.000 0.463 37 A N 3.112 126.072 122.820 0.233 0.000 2.303 37 A HA 0.745 5.065 4.320 0.000 0.000 0.317 37 A C -0.600 177.081 177.584 0.162 0.000 1.149 37 A CA -0.637 51.515 52.037 0.191 0.000 0.822 37 A CB 1.140 20.232 19.000 0.153 0.000 1.131 37 A HN 0.780 nan 8.150 nan 0.000 0.493 38 Q N 1.976 121.858 119.800 0.136 0.000 2.483 38 Q HA 0.287 4.627 4.340 0.000 0.000 0.245 38 Q C -1.451 174.595 176.000 0.077 0.000 0.902 38 Q CA -0.498 55.365 55.803 0.100 0.000 0.767 38 Q CB 0.983 29.776 28.738 0.092 0.000 1.341 38 Q HN 0.677 nan 8.270 nan 0.000 0.453 39 I N 5.978 126.592 120.570 0.073 0.000 2.453 39 I HA 0.091 4.261 4.170 0.000 0.000 0.300 39 I C 0.414 176.559 176.117 0.046 0.000 1.159 39 I CA 0.681 62.018 61.300 0.062 0.000 1.379 39 I CB -0.812 37.228 38.000 0.066 0.000 1.460 39 I HN 0.587 nan 8.210 nan 0.000 0.601 40 I N 4.919 125.511 120.570 0.036 0.000 3.078 40 I HA 0.354 4.524 4.170 0.000 0.000 0.318 40 I C 0.012 176.143 176.117 0.023 0.000 1.016 40 I CA -0.572 60.743 61.300 0.025 0.000 1.130 40 I CB 1.029 39.038 38.000 0.015 0.000 1.397 40 I HN 0.370 nan 8.210 nan 0.000 0.570 41 D N 0.945 121.356 120.400 0.018 0.000 2.318 41 D HA 0.255 4.895 4.640 0.000 0.000 0.233 41 D C -1.086 175.221 176.300 0.012 0.000 1.348 41 D CA -0.385 53.625 54.000 0.016 0.000 0.983 41 D CB 0.785 41.596 40.800 0.019 0.000 1.416 41 D HN 0.390 nan 8.370 nan 0.000 0.558 42 D N 1.612 122.018 120.400 0.009 0.000 2.312 42 D HA 0.211 4.851 4.640 0.000 0.000 0.244 42 D C 0.617 176.921 176.300 0.007 0.000 1.328 42 D CA 0.452 54.456 54.000 0.006 0.000 0.965 42 D CB 0.377 41.179 40.800 0.004 0.000 1.140 42 D HN 0.534 nan 8.370 nan 0.000 0.523 43 E N -1.881 118.321 120.200 0.005 0.000 3.916 43 E HA -0.304 4.046 4.350 0.000 0.000 0.331 43 E C 0.701 177.304 176.600 0.005 0.000 0.729 43 E CA 1.182 57.585 56.400 0.004 0.000 1.222 43 E CB -0.655 29.048 29.700 0.005 0.000 1.633 43 E HN 0.356 nan 8.360 nan 0.000 0.437 44 K N -1.497 118.907 120.400 0.006 0.000 2.648 44 K HA 0.168 4.488 4.320 0.000 0.000 0.194 44 K C 0.860 177.464 176.600 0.007 0.000 1.721 44 K CA 0.590 56.881 56.287 0.007 0.000 1.183 44 K CB 1.011 33.516 32.500 0.009 0.000 1.618 44 K HN 0.197 nan 8.250 nan 0.000 0.595 45 G N 2.001 110.806 108.800 0.007 0.000 2.258 45 G HA2 -0.226 3.734 3.960 0.000 0.000 0.274 45 G HA3 -0.226 3.734 3.960 0.000 0.000 0.274 45 G C -0.125 174.779 174.900 0.007 0.000 1.021 45 G CA 0.800 45.904 45.100 0.006 0.000 0.798 45 G HN 0.132 nan 8.290 nan 0.000 0.507 46 V N -0.908 119.012 119.914 0.010 0.000 3.166 46 V HA 0.870 4.990 4.120 0.000 0.000 0.317 46 V C 0.609 176.713 176.094 0.017 0.000 1.136 46 V CA -0.269 62.039 62.300 0.013 0.000 1.035 46 V CB 2.068 33.899 31.823 0.013 0.000 1.110 46 V HN 0.298 nan 8.190 nan 0.000 0.450 47 T N 1.569 116.136 114.554 0.021 0.000 2.912 47 T HA 0.650 5.000 4.350 0.000 0.000 0.288 47 T C -0.065 174.652 174.700 0.028 0.000 1.030 47 T CA -0.247 61.869 62.100 0.027 0.000 1.020 47 T CB 1.710 70.597 68.868 0.032 0.000 1.056 47 T HN 0.370 nan 8.240 nan 0.000 0.480 48 L N 1.009 122.252 121.223 0.033 0.000 3.039 48 L HA 0.461 4.801 4.340 0.000 0.000 0.269 48 L C -0.286 176.605 176.870 0.036 0.000 1.169 48 L CA 0.068 54.927 54.840 0.032 0.000 0.986 48 L CB 0.525 42.602 42.059 0.031 0.000 1.377 48 L HN 0.366 nan 8.230 nan 0.000 0.575 49 V N -0.914 119.026 119.914 0.043 0.000 3.012 49 V HA 0.830 4.950 4.120 0.000 0.000 0.307 49 V C -0.887 175.241 176.094 0.056 0.000 1.166 49 V CA -0.512 61.817 62.300 0.048 0.000 0.974 49 V CB 2.330 34.186 31.823 0.054 0.000 1.040 49 V HN 0.162 nan 8.190 nan 0.000 0.428 50 S N 1.121 116.854 115.700 0.056 0.000 2.535 50 S HA 0.965 5.435 4.470 0.000 0.000 0.272 50 S C -0.912 173.722 174.600 0.056 0.000 1.149 50 S CA -0.217 58.023 58.200 0.067 0.000 0.888 50 S CB 2.053 65.293 63.200 0.067 0.000 1.110 50 S HN 2.276 nan 8.310 nan 0.000 0.463 51 A N 1.377 124.234 122.820 0.062 0.000 2.547 51 A HA 0.780 5.100 4.320 0.000 0.000 0.300 51 A C -0.613 176.978 177.584 0.012 0.000 1.061 51 A CA -0.565 51.490 52.037 0.030 0.000 0.808 51 A CB 0.978 19.995 19.000 0.029 0.000 1.304 51 A HN 0.983 nan 8.150 nan 0.000 0.393 52 S N -0.033 115.630 115.700 -0.061 0.000 2.740 52 S HA 0.626 5.096 4.470 0.000 0.000 0.300 52 S C 1.204 175.648 174.600 -0.261 0.000 1.147 52 S CA 0.218 58.292 58.200 -0.210 0.000 0.871 52 S CB 1.802 64.754 63.200 -0.414 0.000 1.173 52 S HN 1.157 nan 8.310 nan 0.000 0.510 53 S N 0.125 115.599 115.700 -0.378 0.000 2.453 53 S HA 0.062 4.532 4.470 0.000 0.000 0.231 53 S C 1.299 175.773 174.600 -0.210 0.000 1.005 53 S CA 0.531 58.637 58.200 -0.156 0.000 0.949 53 S CB -0.228 63.015 63.200 0.071 0.000 0.774 53 S HN 0.540 nan 8.310 nan 0.000 0.510 54 L N 0.935 121.747 121.223 -0.684 0.000 2.362 54 L HA 0.427 4.767 4.340 0.000 0.000 0.204 54 L C 2.458 179.163 176.870 -0.276 0.000 1.060 54 L CA 1.512 55.991 54.840 -0.602 0.000 0.827 54 L CB -1.629 39.834 42.059 -0.994 0.000 1.027 54 L HN 0.316 nan 8.230 nan 0.000 0.474 55 A N 1.209 123.874 122.820 -0.258 0.000 1.985 55 A HA -0.173 4.147 4.320 0.000 0.000 0.223 55 A C 1.346 178.887 177.584 -0.071 0.000 1.189 55 A CA 2.082 54.057 52.037 -0.104 0.000 0.658 55 A CB -0.712 18.249 19.000 -0.065 0.000 0.820 55 A HN 0.595 nan 8.150 nan 0.000 0.464 56 L N -4.551 116.623 121.223 -0.081 0.000 2.448 56 L HA 0.436 4.776 4.340 0.000 0.000 0.257 56 L C -0.708 176.138 176.870 -0.040 0.000 1.504 56 L CA -1.011 53.802 54.840 -0.046 0.000 0.852 56 L CB 0.141 42.182 42.059 -0.031 0.000 1.051 56 L HN -0.027 nan 8.230 nan 0.000 0.518 57 K N 3.010 123.390 120.400 -0.033 0.000 2.513 57 K HA 0.076 4.396 4.320 0.000 0.000 0.259 57 K C -0.365 176.232 176.600 -0.006 0.000 1.023 57 K CA 1.538 57.822 56.287 -0.004 0.000 1.111 57 K CB 0.116 32.619 32.500 0.004 0.000 0.759 57 K HN 0.747 nan 8.250 nan 0.000 0.456 58 L N -1.606 119.618 121.223 0.001 0.000 3.133 58 L HA 0.630 4.970 4.340 0.000 0.000 0.280 58 L C -1.396 175.461 176.870 -0.022 0.000 1.009 58 L CA -1.261 53.571 54.840 -0.013 0.000 0.982 58 L CB 1.854 43.902 42.059 -0.019 0.000 1.530 58 L HN 0.682 nan 8.230 nan 0.000 0.394 59 K N -0.972 119.409 120.400 -0.031 0.000 2.931 59 K HA 0.572 4.892 4.320 0.000 0.000 0.292 59 K C -0.478 176.099 176.600 -0.039 0.000 1.077 59 K CA -0.046 56.214 56.287 -0.044 0.000 0.829 59 K CB 1.694 34.161 32.500 -0.054 0.000 1.488 59 K HN 1.324 nan 8.250 nan 0.000 0.358 60 G N 1.094 109.868 108.800 -0.044 0.000 4.199 60 G HA2 0.080 4.040 3.960 0.000 0.000 0.220 60 G HA3 0.080 4.040 3.960 0.000 0.000 0.220 60 G C -0.913 173.962 174.900 -0.042 0.000 0.841 60 G CA 0.201 45.278 45.100 -0.038 0.000 0.973 60 G HN 0.613 nan 8.290 nan 0.000 0.743 61 N N -0.253 118.416 118.700 -0.051 0.000 7.988 61 N HA -0.080 4.660 4.740 0.000 0.000 0.063 61 N C 1.041 176.511 175.510 -0.066 0.000 0.943 61 N CA 0.214 53.231 53.050 -0.055 0.000 1.409 61 N CB -0.237 38.221 38.487 -0.047 0.000 1.121 61 N HN 0.088 nan 8.380 nan 0.000 1.299 62 K N 0.338 120.692 120.400 -0.076 0.000 2.030 62 K HA -0.267 4.053 4.320 0.000 0.000 0.222 62 K C 1.807 178.358 176.600 -0.081 0.000 1.056 62 K CA 3.006 59.241 56.287 -0.087 0.000 0.957 62 K CB -0.473 31.973 32.500 -0.090 0.000 0.727 62 K HN 0.847 nan 8.250 nan 0.000 0.452 63 T N -0.482 114.023 114.554 -0.081 0.000 2.614 63 T HA -0.187 4.163 4.350 0.000 0.000 0.263 63 T C 1.757 176.419 174.700 -0.064 0.000 1.055 63 T CA 1.611 63.662 62.100 -0.082 0.000 1.162 63 T CB -0.634 68.179 68.868 -0.092 0.000 0.863 63 T HN 0.339 nan 8.240 nan 0.000 0.414 64 E N 1.039 121.205 120.200 -0.056 0.000 2.187 64 E HA -0.134 4.216 4.350 0.000 0.000 0.199 64 E C 2.337 178.913 176.600 -0.041 0.000 1.004 64 E CA 1.197 57.570 56.400 -0.044 0.000 0.813 64 E CB -0.691 28.985 29.700 -0.040 0.000 0.736 64 E HN 0.371 nan 8.360 nan 0.000 0.468 65 V N 1.631 121.516 119.914 -0.048 0.000 2.214 65 V HA -0.372 3.748 4.120 0.000 0.000 0.247 65 V C 2.397 178.469 176.094 -0.037 0.000 1.051 65 V CA 2.044 64.316 62.300 -0.045 0.000 1.003 65 V CB -1.054 30.733 31.823 -0.059 0.000 0.635 65 V HN 0.431 nan 8.190 nan 0.000 0.447 66 A N 0.079 122.875 122.820 -0.040 0.000 1.879 66 A HA -0.445 3.875 4.320 0.000 0.000 0.222 66 A C 2.241 179.817 177.584 -0.014 0.000 1.368 66 A CA 3.468 55.490 52.037 -0.025 0.000 0.707 66 A CB -1.098 17.885 19.000 -0.028 0.000 0.846 66 A HN 0.569 nan 8.150 nan 0.000 0.468 67 R N -0.742 119.747 120.500 -0.018 0.000 2.224 67 R HA -0.337 4.003 4.340 0.000 0.000 0.251 67 R C 2.424 178.720 176.300 -0.008 0.000 1.123 67 R CA 2.766 58.858 56.100 -0.013 0.000 0.944 67 R CB -0.562 29.726 30.300 -0.020 0.000 0.910 67 R HN 0.796 nan 8.270 nan 0.000 0.440 68 Q N -0.681 119.111 119.800 -0.013 0.000 2.079 68 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 68 Q C 2.235 178.232 176.000 -0.006 0.000 0.974 68 Q CA 1.503 57.300 55.803 -0.010 0.000 0.840 68 Q CB -0.146 28.583 28.738 -0.015 0.000 0.898 68 Q HN 0.349 nan 8.270 nan 0.000 0.430 69 V N 0.777 120.685 119.914 -0.010 0.000 2.469 69 V HA -0.198 3.922 4.120 0.000 0.000 0.251 69 V C 1.846 177.948 176.094 0.013 0.000 1.064 69 V CA 2.276 64.570 62.300 -0.009 0.000 1.066 69 V CB -0.664 31.145 31.823 -0.023 0.000 0.667 69 V HN 0.501 nan 8.190 nan 0.000 0.461 70 G N -0.496 108.317 108.800 0.021 0.000 2.425 70 G HA2 -0.171 3.789 3.960 0.000 0.000 0.213 70 G HA3 -0.171 3.789 3.960 0.000 0.000 0.213 70 G C 1.574 176.494 174.900 0.033 0.000 1.201 70 G CA 0.535 45.659 45.100 0.041 0.000 0.799 70 G HN 0.475 nan 8.290 nan 0.000 0.534 71 R N 0.812 121.323 120.500 0.017 0.000 2.185 71 R HA -0.132 4.208 4.340 0.000 0.000 0.247 71 R C 2.803 179.112 176.300 0.014 0.000 1.159 71 R CA 1.102 57.208 56.100 0.010 0.000 0.988 71 R CB -0.380 29.920 30.300 -0.000 0.000 0.871 71 R HN 0.378 nan 8.270 nan 0.000 0.458 72 A N 1.617 124.445 122.820 0.015 0.000 1.832 72 A HA -0.118 4.202 4.320 0.000 0.000 0.214 72 A C 2.089 179.689 177.584 0.026 0.000 1.200 72 A CA 0.792 52.837 52.037 0.014 0.000 0.610 72 A CB -0.675 18.329 19.000 0.007 0.000 0.842 72 A HN 0.216 nan 8.150 nan 0.000 0.444 73 L N -0.118 121.127 121.223 0.038 0.000 2.137 73 L HA -0.246 4.094 4.340 0.000 0.000 0.213 73 L C 2.610 179.514 176.870 0.057 0.000 1.085 73 L CA 2.599 57.472 54.840 0.055 0.000 0.760 73 L CB -1.349 40.755 42.059 0.076 0.000 0.893 73 L HN 0.453 nan 8.230 nan 0.000 0.434 74 A N -0.409 122.443 122.820 0.052 0.000 1.873 74 A HA -0.209 4.111 4.320 0.000 0.000 0.215 74 A C 2.034 179.638 177.584 0.034 0.000 1.186 74 A CA 1.426 53.492 52.037 0.048 0.000 0.616 74 A CB -0.487 18.534 19.000 0.035 0.000 0.823 74 A HN 0.572 nan 8.150 nan 0.000 0.442 75 E N 0.210 120.425 120.200 0.024 0.000 2.049 75 E HA -0.255 4.095 4.350 0.000 0.000 0.198 75 E C 1.934 178.547 176.600 0.022 0.000 1.007 75 E CA 1.696 58.106 56.400 0.018 0.000 0.809 75 E CB -0.303 29.405 29.700 0.013 0.000 0.749 75 E HN 0.615 nan 8.360 nan 0.000 0.450 76 K N 0.423 120.839 120.400 0.027 0.000 2.281 76 K HA -0.106 4.214 4.320 0.000 0.000 0.203 76 K C 2.021 178.641 176.600 0.033 0.000 1.046 76 K CA 0.843 57.147 56.287 0.028 0.000 0.938 76 K CB -0.076 32.442 32.500 0.031 0.000 0.737 76 K HN 0.077 nan 8.250 nan 0.000 0.458 77 A N 1.884 124.728 122.820 0.040 0.000 1.826 77 A HA -0.070 4.250 4.320 0.000 0.000 0.214 77 A C 2.098 179.704 177.584 0.036 0.000 1.212 77 A CA 0.841 52.905 52.037 0.045 0.000 0.605 77 A CB -0.762 18.275 19.000 0.060 0.000 0.861 77 A HN 0.138 nan 8.150 nan 0.000 0.447 78 L N -0.388 120.854 121.223 0.030 0.000 2.197 78 L HA -0.240 4.100 4.340 0.000 0.000 0.215 78 L C 2.419 179.301 176.870 0.020 0.000 1.095 78 L CA 0.954 55.807 54.840 0.023 0.000 0.764 78 L CB -0.508 41.560 42.059 0.016 0.000 0.897 78 L HN 0.461 nan 8.230 nan 0.000 0.436 79 A N -0.702 122.130 122.820 0.020 0.000 2.310 79 A HA 0.326 4.646 4.320 0.000 0.000 0.230 79 A C 1.289 178.884 177.584 0.019 0.000 1.294 79 A CA 0.329 52.377 52.037 0.018 0.000 0.898 79 A CB -0.299 18.711 19.000 0.016 0.000 0.917 79 A HN 0.472 nan 8.150 nan 0.000 0.491 80 L N -2.587 118.649 121.223 0.022 0.000 3.794 80 L HA 0.241 4.581 4.340 0.000 0.000 0.364 80 L C 1.295 178.180 176.870 0.024 0.000 1.297 80 L CA 0.239 55.093 54.840 0.023 0.000 1.130 80 L CB 0.216 42.291 42.059 0.027 0.000 1.442 80 L HN 0.467 nan 8.230 nan 0.000 0.616 81 G N 0.984 109.797 108.800 0.023 0.000 2.189 81 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 81 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 81 G C 0.403 175.320 174.900 0.028 0.000 0.975 81 G CA 0.064 45.178 45.100 0.022 0.000 0.644 81 G HN 0.212 nan 8.290 nan 0.000 0.537 82 I N 1.518 122.108 120.570 0.034 0.000 2.593 82 I HA 0.133 4.303 4.170 0.000 0.000 0.304 82 I C 1.338 177.485 176.117 0.050 0.000 1.176 82 I CA 0.609 61.936 61.300 0.045 0.000 1.533 82 I CB -0.088 37.944 38.000 0.052 0.000 1.492 82 I HN 0.252 nan 8.210 nan 0.000 0.704 83 K N 4.321 124.749 120.400 0.047 0.000 2.849 83 K HA 0.120 4.440 4.320 0.000 0.000 0.175 83 K C 0.438 177.081 176.600 0.071 0.000 1.113 83 K CA -0.226 56.089 56.287 0.047 0.000 1.286 83 K CB 0.144 32.664 32.500 0.034 0.000 1.776 83 K HN 0.449 nan 8.250 nan 0.000 0.472 84 Q N 1.007 120.848 119.800 0.069 0.000 2.333 84 Q HA 0.051 4.391 4.340 0.000 0.000 0.299 84 Q C -0.421 175.652 176.000 0.121 0.000 1.067 84 Q CA 0.013 55.874 55.803 0.097 0.000 0.943 84 Q CB 0.724 29.507 28.738 0.075 0.000 1.233 84 Q HN 0.262 nan 8.270 nan 0.000 0.401 85 V N -2.655 117.367 119.914 0.180 0.000 3.226 85 V HA 0.759 4.879 4.120 0.000 0.000 0.304 85 V C -0.277 175.899 176.094 0.137 0.000 1.336 85 V CA -0.191 62.200 62.300 0.152 0.000 1.066 85 V CB 1.295 33.219 31.823 0.167 0.000 1.087 85 V HN 0.780 nan 8.190 nan 0.000 0.451 86 A N 0.495 123.343 122.820 0.046 0.000 1.919 86 A HA 0.740 5.060 4.320 0.000 0.000 0.211 86 A C 0.504 178.056 177.584 -0.053 0.000 1.310 86 A CA 1.047 53.094 52.037 0.017 0.000 0.651 86 A CB -0.275 18.728 19.000 0.005 0.000 0.996 86 A HN 2.193 nan 8.150 nan 0.000 0.479 87 F N -0.050 119.711 119.950 -0.315 0.000 2.161 87 F HA -0.089 4.438 4.527 0.000 0.000 0.526 87 F C -0.246 175.445 175.800 -0.183 0.000 1.294 87 F CA -0.276 57.484 58.000 -0.400 0.000 1.685 87 F CB -1.310 37.193 39.000 -0.828 0.000 2.699 87 F HN 0.466 nan 8.300 nan 0.000 0.723 88 D N 3.386 123.425 120.400 -0.603 0.000 1.802 88 D HA 0.233 4.873 4.640 0.000 0.000 0.271 88 D C 1.639 177.475 176.300 -0.773 0.000 1.069 88 D CA 1.679 55.363 54.000 -0.526 0.000 0.950 88 D CB 0.275 40.898 40.800 -0.296 0.000 1.260 88 D HN 0.789 nan 8.370 nan 0.000 0.448 89 R N -2.435 117.775 120.500 -0.484 0.000 2.316 89 R HA 0.035 4.375 4.340 0.000 0.000 0.064 89 R C 1.001 177.244 176.300 -0.094 0.000 0.566 89 R CA 1.224 57.163 56.100 -0.268 0.000 1.578 89 R CB -1.394 28.785 30.300 -0.202 0.000 0.860 89 R HN 0.616 nan 8.270 nan 0.000 0.567 90 G N 1.319 110.012 108.800 -0.179 0.000 2.566 90 G HA2 -0.326 3.634 3.960 0.000 0.000 0.308 90 G HA3 -0.326 3.634 3.960 0.000 0.000 0.308 90 G C -1.385 173.278 174.900 -0.395 0.000 1.317 90 G CA 0.362 45.279 45.100 -0.306 0.000 0.930 90 G HN 0.239 nan 8.290 nan 0.000 0.547 91 P HA 0.023 nan 4.420 nan 0.000 0.237 91 P C 0.008 177.117 177.300 -0.318 0.000 1.178 91 P CA 0.728 63.491 63.100 -0.563 0.000 0.766 91 P CB 0.022 31.171 31.700 -0.918 0.000 0.876 92 Y N 1.837 122.105 120.300 -0.053 0.000 2.650 92 Y HA 0.104 4.654 4.550 0.000 0.000 0.342 92 Y C 1.533 177.459 175.900 0.044 0.000 1.110 92 Y CA -0.876 57.236 58.100 0.021 0.000 1.438 92 Y CB -0.752 37.739 38.460 0.052 0.000 1.181 92 Y HN -0.070 nan 8.280 nan 0.000 0.526 93 K N 2.534 123.063 120.400 0.215 0.000 2.402 93 K HA -0.084 4.236 4.320 0.000 0.000 0.265 93 K C -0.821 175.936 176.600 0.261 0.000 0.978 93 K CA -0.266 56.135 56.287 0.190 0.000 0.913 93 K CB 0.266 32.860 32.500 0.157 0.000 0.954 93 K HN 0.657 nan 8.250 nan 0.000 0.511 94 Y N 3.498 123.889 120.300 0.151 0.000 2.556 94 Y HA 0.207 4.757 4.550 0.000 0.000 0.352 94 Y C -0.880 175.172 175.900 0.254 0.000 1.006 94 Y CA 0.196 58.413 58.100 0.195 0.000 1.277 94 Y CB -0.165 38.402 38.460 0.179 0.000 1.136 94 Y HN 0.708 nan 8.280 nan 0.000 0.523 95 H N 2.758 121.692 119.070 -0.226 0.000 2.969 95 H HA 0.420 4.976 4.556 0.000 0.000 0.304 95 H C 0.732 175.960 175.328 -0.166 0.000 1.400 95 H CA -0.450 55.493 56.048 -0.175 0.000 1.182 95 H CB 0.802 30.549 29.762 -0.024 0.000 1.865 95 H HN 0.710 nan 8.280 nan 0.000 0.512 96 G N 2.907 111.231 108.800 -0.794 0.000 2.689 96 G HA2 -0.447 3.513 3.960 0.000 0.000 0.371 96 G HA3 -0.447 3.513 3.960 0.000 0.000 0.371 96 G C 1.341 176.068 174.900 -0.288 0.000 1.062 96 G CA 1.334 46.097 45.100 -0.562 0.000 0.873 96 G HN 0.728 nan 8.290 nan 0.000 0.697 97 R N 0.446 120.814 120.500 -0.221 0.000 2.292 97 R HA -0.235 4.105 4.340 0.000 0.000 0.223 97 R C 2.959 179.197 176.300 -0.104 0.000 1.088 97 R CA 2.993 59.007 56.100 -0.143 0.000 0.849 97 R CB -1.749 28.468 30.300 -0.138 0.000 0.852 97 R HN 1.045 nan 8.270 nan 0.000 0.424 98 V N 0.187 120.057 119.914 -0.075 0.000 2.282 98 V HA -0.287 3.833 4.120 0.000 0.000 0.249 98 V C 2.570 178.672 176.094 0.012 0.000 1.057 98 V CA 2.506 64.827 62.300 0.036 0.000 1.032 98 V CB -0.806 31.085 31.823 0.114 0.000 0.645 98 V HN 0.399 nan 8.190 nan 0.000 0.447 99 K N 1.308 121.560 120.400 -0.247 0.000 2.074 99 K HA -0.229 4.091 4.320 0.000 0.000 0.209 99 K C 2.233 178.732 176.600 -0.169 0.000 1.048 99 K CA 2.059 58.034 56.287 -0.519 0.000 0.926 99 K CB -0.581 31.502 32.500 -0.696 0.000 0.713 99 K HN 0.582 nan 8.250 nan 0.000 0.444 100 A N 2.131 124.875 122.820 -0.126 0.000 1.902 100 A HA -0.161 4.159 4.320 0.000 0.000 0.217 100 A C 2.107 179.680 177.584 -0.018 0.000 1.181 100 A CA 1.334 53.331 52.037 -0.066 0.000 0.623 100 A CB -0.773 18.181 19.000 -0.076 0.000 0.818 100 A HN 0.477 nan 8.150 nan 0.000 0.443 101 L N -0.519 120.710 121.223 0.011 0.000 2.103 101 L HA -0.253 4.087 4.340 0.000 0.000 0.215 101 L C 2.326 179.228 176.870 0.053 0.000 1.080 101 L CA 2.715 57.591 54.840 0.060 0.000 0.764 101 L CB -0.931 41.209 42.059 0.135 0.000 0.890 101 L HN 0.423 nan 8.230 nan 0.000 0.435 102 A N -1.323 121.504 122.820 0.011 0.000 2.115 102 A HA -0.006 4.314 4.320 0.000 0.000 0.211 102 A C 1.718 179.306 177.584 0.006 0.000 1.169 102 A CA 0.079 52.083 52.037 -0.054 0.000 0.787 102 A CB -0.165 18.599 19.000 -0.392 0.000 0.858 102 A HN 0.458 nan 8.150 nan 0.000 0.474 103 E N 0.232 120.436 120.200 0.007 0.000 2.333 103 E HA -0.158 4.192 4.350 0.000 0.000 0.200 103 E C 1.584 178.170 176.600 -0.024 0.000 1.010 103 E CA 1.233 57.630 56.400 -0.005 0.000 0.841 103 E CB -0.338 29.358 29.700 -0.007 0.000 0.757 103 E HN 0.604 nan 8.360 nan 0.000 0.508 104 G N 0.043 108.837 108.800 -0.010 0.000 2.848 104 G HA2 0.199 4.159 3.960 0.000 0.000 0.213 104 G HA3 0.199 4.159 3.960 0.000 0.000 0.213 104 G C 1.536 176.439 174.900 0.004 0.000 1.101 104 G CA 0.328 45.423 45.100 -0.009 0.000 0.778 104 G HN 0.299 nan 8.290 nan 0.000 0.536 105 A N 1.258 124.103 122.820 0.043 0.000 2.186 105 A HA 0.028 4.348 4.320 0.000 0.000 0.219 105 A C 1.623 179.222 177.584 0.025 0.000 1.159 105 A CA 0.400 52.513 52.037 0.126 0.000 0.680 105 A CB -0.455 18.756 19.000 0.350 0.000 0.787 105 A HN 0.509 nan 8.150 nan 0.000 0.467 106 R N -0.320 120.116 120.500 -0.107 0.000 2.446 106 R HA 0.348 4.688 4.340 0.000 0.000 0.325 106 R C -0.244 175.996 176.300 -0.100 0.000 0.997 106 R CA 0.678 56.661 56.100 -0.195 0.000 1.010 106 R CB 0.011 30.202 30.300 -0.181 0.000 0.946 106 R HN 0.132 nan 8.270 nan 0.000 0.422 107 E N 1.395 121.541 120.200 -0.090 0.000 3.053 107 E HA 0.176 4.526 4.350 0.000 0.000 0.107 107 E C -0.924 175.659 176.600 -0.029 0.000 0.870 107 E CA 0.621 56.994 56.400 -0.044 0.000 1.570 107 E CB 0.354 30.045 29.700 -0.015 0.000 0.948 107 E HN 1.015 nan 8.360 nan 0.000 0.337 108 G N -1.429 107.340 108.800 -0.051 0.000 2.528 108 G HA2 0.448 4.408 3.960 0.000 0.000 0.681 108 G HA3 0.448 4.408 3.960 0.000 0.000 0.681 108 G C 0.793 175.688 174.900 -0.008 0.000 1.340 108 G CA 0.273 45.359 45.100 -0.024 0.000 0.855 108 G HN 1.125 nan 8.290 nan 0.000 0.649 109 G N 0.524 109.327 108.800 0.005 0.000 2.530 109 G HA2 -0.281 3.679 3.960 0.000 0.000 0.247 109 G HA3 -0.281 3.679 3.960 0.000 0.000 0.247 109 G C 1.586 176.500 174.900 0.024 0.000 1.067 109 G CA 1.200 46.331 45.100 0.052 0.000 0.650 109 G HN 1.906 nan 8.290 nan 0.000 0.531 110 L N -1.178 119.960 121.223 -0.141 0.000 5.065 110 L HA -0.266 4.074 4.340 0.000 0.000 0.054 110 L C 1.215 177.730 176.870 -0.592 0.000 1.900 110 L CA 2.414 56.894 54.840 -0.601 0.000 2.031 110 L CB -0.182 41.608 42.059 -0.448 0.000 2.299 110 L HN 0.639 nan 8.230 nan 0.000 0.790 111 E N -0.002 119.867 120.200 -0.552 0.000 2.271 111 E HA -0.204 4.146 4.350 0.000 0.000 0.215 111 E C -0.928 175.659 176.600 -0.022 0.000 1.256 111 E CA 1.300 57.580 56.400 -0.199 0.000 0.678 111 E CB -1.547 28.160 29.700 0.011 0.000 1.187 111 E HN 0.502 nan 8.360 nan 0.000 0.392 112 F N 0.000 119.915 119.950 -0.059 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 57.942 58.000 -0.097 0.000 1.383 112 F CB 0.000 38.906 39.000 -0.157 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574