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 2hgj_1_R DATA FIRST_RESID 3 DATA SEQUENCE RLTAYERRKF RVRNRIKRTG RLRLSVFRSL KHIYAQIIDD EKGVTLVSAS DATA SEQUENCE SLALKLKGNK TEVARQVGRA LAEKALALGI KQVAFDRGPY KYHGRVKALA DATA SEQUENCE EGAREGGLEF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.485 176.300 0.308 0.000 0.893 3 R CA 0.000 56.343 56.100 0.406 0.000 0.921 3 R CB 0.000 30.473 30.300 0.289 0.000 0.687 4 L N 2.296 123.618 121.223 0.166 0.000 2.059 4 L HA -0.289 4.051 4.340 0.000 0.000 0.242 4 L C 1.832 178.781 176.870 0.132 0.000 1.107 4 L CA 3.207 58.113 54.840 0.110 0.000 0.836 4 L CB -1.819 40.283 42.059 0.071 0.000 0.933 4 L HN 0.573 nan 8.230 nan 0.000 0.446 5 T N 0.208 114.828 114.554 0.110 0.000 2.265 5 T HA -0.360 3.990 4.350 0.000 0.000 0.133 5 T C 1.479 176.262 174.700 0.138 0.000 1.962 5 T CA 1.741 63.902 62.100 0.102 0.000 1.112 5 T CB -0.676 68.236 68.868 0.073 0.000 0.869 5 T HN 0.548 nan 8.240 nan 0.000 0.363 6 A N -0.493 122.404 122.820 0.128 0.000 2.168 6 A HA 0.067 4.387 4.320 0.000 0.000 0.215 6 A C 2.027 179.730 177.584 0.199 0.000 1.152 6 A CA 0.930 53.056 52.037 0.148 0.000 0.716 6 A CB -1.053 18.005 19.000 0.096 0.000 0.794 6 A HN 0.762 nan 8.150 nan 0.000 0.465 7 Y N 0.193 120.526 120.300 0.054 0.000 2.114 7 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 7 Y C 2.582 178.510 175.900 0.047 0.000 1.143 7 Y CA 1.694 59.817 58.100 0.039 0.000 1.135 7 Y CB -0.006 38.474 38.460 0.033 0.000 0.980 7 Y HN 0.443 nan 8.280 nan 0.000 0.499 8 E N -0.190 120.147 120.200 0.227 0.000 2.012 8 E HA -0.343 4.007 4.350 0.000 0.000 0.197 8 E C 1.997 178.730 176.600 0.220 0.000 1.007 8 E CA 1.312 57.800 56.400 0.147 0.000 0.816 8 E CB -0.260 29.518 29.700 0.130 0.000 0.762 8 E HN 0.207 nan 8.360 nan 0.000 0.451 9 R N 1.214 121.897 120.500 0.305 0.000 2.313 9 R HA -0.320 4.020 4.340 0.000 0.000 0.210 9 R C 1.957 178.300 176.300 0.073 0.000 1.096 9 R CA 2.581 58.967 56.100 0.476 0.000 0.681 9 R CB -0.859 29.611 30.300 0.284 0.000 0.918 9 R HN 0.081 nan 8.270 nan 0.000 0.333 10 R N 0.486 120.969 120.500 -0.027 0.000 2.115 10 R HA -0.144 4.196 4.340 0.000 0.000 0.239 10 R C 2.208 178.364 176.300 -0.239 0.000 1.133 10 R CA 2.346 58.331 56.100 -0.192 0.000 0.935 10 R CB -0.627 29.650 30.300 -0.038 0.000 0.853 10 R HN 0.505 nan 8.270 nan 0.000 0.433 11 K N 0.294 120.655 120.400 -0.066 0.000 2.228 11 K HA -0.197 4.123 4.320 0.000 0.000 0.205 11 K C 2.051 178.639 176.600 -0.021 0.000 1.045 11 K CA 1.704 57.961 56.287 -0.051 0.000 0.931 11 K CB -0.452 32.032 32.500 -0.028 0.000 0.727 11 K HN 0.281 nan 8.250 nan 0.000 0.458 12 F N 1.140 121.103 119.950 0.020 0.000 2.060 12 F HA -0.040 4.487 4.527 0.000 0.000 0.295 12 F C 2.347 178.164 175.800 0.029 0.000 1.120 12 F CA 0.793 58.808 58.000 0.024 0.000 1.205 12 F CB -0.964 38.056 39.000 0.034 0.000 0.986 12 F HN -0.239 nan 8.300 nan 0.000 0.470 13 R N 1.085 120.972 120.500 -1.023 0.000 2.096 13 R HA -0.137 4.203 4.340 0.000 0.000 0.240 13 R C 2.105 178.309 176.300 -0.160 0.000 1.139 13 R CA 2.081 57.873 56.100 -0.514 0.000 0.952 13 R CB -0.708 29.170 30.300 -0.703 0.000 0.854 13 R HN 0.344 nan 8.270 nan 0.000 0.436 14 V N 1.294 121.079 119.914 -0.216 0.000 2.250 14 V HA -0.427 3.693 4.120 0.000 0.000 0.250 14 V C 2.461 178.536 176.094 -0.032 0.000 1.039 14 V CA 2.325 64.560 62.300 -0.109 0.000 1.042 14 V CB -0.620 31.144 31.823 -0.099 0.000 0.673 14 V HN 0.439 nan 8.190 nan 0.000 0.477 15 R N 0.293 120.795 120.500 0.003 0.000 2.154 15 R HA -0.189 4.151 4.340 0.000 0.000 0.248 15 R C 2.093 178.422 176.300 0.048 0.000 1.155 15 R CA 1.642 57.758 56.100 0.027 0.000 0.979 15 R CB -1.880 28.444 30.300 0.041 0.000 0.869 15 R HN 0.739 nan 8.270 nan 0.000 0.452 16 N N 1.384 120.133 118.700 0.082 0.000 2.043 16 N HA -0.212 4.528 4.740 0.000 0.000 0.193 16 N C 1.781 177.334 175.510 0.072 0.000 1.037 16 N CA 1.616 54.724 53.050 0.096 0.000 0.851 16 N CB -0.136 38.440 38.487 0.148 0.000 1.027 16 N HN 0.272 nan 8.380 nan 0.000 0.422 17 R N 0.262 120.794 120.500 0.053 0.000 2.171 17 R HA -0.211 4.129 4.340 0.000 0.000 0.232 17 R C 2.215 178.531 176.300 0.026 0.000 1.116 17 R CA 2.371 58.491 56.100 0.033 0.000 0.901 17 R CB -0.595 29.689 30.300 -0.026 0.000 0.850 17 R HN 0.159 nan 8.270 nan 0.000 0.431 18 I N 2.040 122.614 120.570 0.006 0.000 2.203 18 I HA -0.462 3.708 4.170 0.000 0.000 0.237 18 I C 2.538 178.665 176.117 0.017 0.000 0.993 18 I CA 2.009 63.311 61.300 0.003 0.000 1.277 18 I CB -1.157 36.843 38.000 0.001 0.000 0.984 18 I HN 0.379 nan 8.210 nan 0.000 0.402 19 K N 1.274 121.691 120.400 0.027 0.000 2.000 19 K HA -0.217 4.103 4.320 0.000 0.000 0.218 19 K C 0.430 177.051 176.600 0.035 0.000 1.053 19 K CA 1.254 57.559 56.287 0.030 0.000 0.946 19 K CB -0.447 32.076 32.500 0.037 0.000 0.723 19 K HN 0.193 nan 8.250 nan 0.000 0.446 20 R N 1.378 121.909 120.500 0.051 0.000 2.531 20 R HA -0.124 4.216 4.340 0.000 0.000 0.269 20 R C -0.048 176.282 176.300 0.049 0.000 0.898 20 R CA 1.070 57.210 56.100 0.067 0.000 1.111 20 R CB -1.466 28.899 30.300 0.108 0.000 0.865 20 R HN 0.530 nan 8.270 nan 0.000 0.427 21 T N -1.023 113.558 114.554 0.045 0.000 3.313 21 T HA 0.503 4.853 4.350 0.000 0.000 0.333 21 T C 0.558 175.278 174.700 0.032 0.000 0.904 21 T CA -0.352 61.767 62.100 0.033 0.000 1.079 21 T CB 1.634 70.515 68.868 0.021 0.000 1.017 21 T HN 0.587 nan 8.240 nan 0.000 0.471 22 G N 1.034 109.858 108.800 0.041 0.000 3.873 22 G HA2 0.473 4.433 3.960 0.000 0.000 0.232 22 G HA3 0.473 4.433 3.960 0.000 0.000 0.232 22 G C 0.473 175.394 174.900 0.036 0.000 1.097 22 G CA -0.016 45.106 45.100 0.038 0.000 0.889 22 G HN 0.726 nan 8.290 nan 0.000 0.532 23 R N -1.730 118.790 120.500 0.034 0.000 1.194 23 R HA -0.068 4.272 4.340 0.000 0.000 0.005 23 R C -0.861 175.450 176.300 0.017 0.000 0.962 23 R CA 0.793 56.907 56.100 0.023 0.000 1.986 23 R CB -1.262 29.051 30.300 0.021 0.000 0.119 23 R HN 0.391 nan 8.270 nan 0.000 0.732 24 L N 2.278 123.512 121.223 0.018 0.000 2.331 24 L HA 0.819 5.159 4.340 0.000 0.000 0.268 24 L C -0.837 176.026 176.870 -0.012 0.000 1.015 24 L CA -0.700 54.139 54.840 -0.002 0.000 0.807 24 L CB 1.399 43.453 42.059 -0.009 0.000 1.293 24 L HN 0.590 nan 8.230 nan 0.000 0.451 25 R N 2.632 123.099 120.500 -0.056 0.000 2.604 25 R HA 0.543 4.883 4.340 0.000 0.000 0.281 25 R C -1.639 174.573 176.300 -0.146 0.000 1.020 25 R CA -0.866 55.159 56.100 -0.126 0.000 0.899 25 R CB 1.248 31.471 30.300 -0.128 0.000 1.205 25 R HN 0.557 nan 8.270 nan 0.000 0.450 26 L N 2.446 123.546 121.223 -0.205 0.000 2.307 26 L HA 0.394 4.734 4.340 0.000 0.000 0.282 26 L C -0.250 176.490 176.870 -0.215 0.000 1.051 26 L CA 0.075 54.804 54.840 -0.185 0.000 0.804 26 L CB 1.981 43.940 42.059 -0.167 0.000 1.197 26 L HN 0.978 nan 8.230 nan 0.000 0.431 27 S N 4.907 120.493 115.700 -0.190 0.000 3.149 27 S HA 0.077 4.547 4.470 0.000 0.000 0.228 27 S C 0.327 174.809 174.600 -0.196 0.000 1.393 27 S CA -0.409 57.667 58.200 -0.207 0.000 1.224 27 S CB -0.838 62.254 63.200 -0.180 0.000 1.112 27 S HN 0.568 nan 8.310 nan 0.000 0.502 28 V N 2.601 122.411 119.914 -0.174 0.000 2.975 28 V HA 0.126 4.246 4.120 0.000 0.000 0.300 28 V C -0.341 175.723 176.094 -0.050 0.000 1.186 28 V CA 0.816 63.058 62.300 -0.097 0.000 1.311 28 V CB 0.137 31.901 31.823 -0.099 0.000 0.917 28 V HN 0.586 nan 8.190 nan 0.000 0.512 29 F N 6.087 126.002 119.950 -0.059 0.000 2.561 29 F HA 0.663 5.190 4.527 0.000 0.000 0.321 29 F C 0.729 176.585 175.800 0.093 0.000 1.065 29 F CA -1.106 56.883 58.000 -0.018 0.000 0.934 29 F CB 1.644 40.594 39.000 -0.083 0.000 1.215 29 F HN 0.625 nan 8.300 nan 0.000 0.471 30 R N 1.037 122.056 120.500 0.866 0.000 3.213 30 R HA 0.146 4.486 4.340 0.000 0.000 0.188 30 R C 0.788 177.410 176.300 0.536 0.000 0.931 30 R CA 0.225 56.697 56.100 0.620 0.000 1.218 30 R CB -0.812 29.782 30.300 0.490 0.000 0.742 30 R HN 0.764 nan 8.270 nan 0.000 0.484 31 S N -0.987 114.792 115.700 0.132 0.000 3.060 31 S HA -0.222 4.248 4.470 0.000 0.000 0.443 31 S C 1.293 175.948 174.600 0.092 0.000 3.093 31 S CA 0.786 58.968 58.200 -0.030 0.000 3.225 31 S CB -0.165 62.807 63.200 -0.379 0.000 0.362 31 S HN 0.367 nan 8.310 nan 0.000 1.415 32 L N 1.648 122.893 121.223 0.037 0.000 1.848 32 L HA 0.240 4.580 4.340 0.000 0.000 0.225 32 L C 2.481 179.386 176.870 0.058 0.000 1.106 32 L CA 1.700 56.565 54.840 0.042 0.000 0.906 32 L CB -0.863 41.202 42.059 0.011 0.000 0.914 32 L HN 0.708 nan 8.230 nan 0.000 0.476 33 K N -1.364 119.055 120.400 0.030 0.000 2.442 33 K HA -0.232 4.088 4.320 0.000 0.000 0.199 33 K C 1.986 178.588 176.600 0.003 0.000 1.044 33 K CA 0.805 57.096 56.287 0.007 0.000 0.941 33 K CB -0.163 32.328 32.500 -0.014 0.000 0.759 33 K HN 0.305 nan 8.250 nan 0.000 0.472 34 H N 1.265 120.273 119.070 -0.102 0.000 2.340 34 H HA -0.177 4.379 4.556 0.000 0.000 0.294 34 H C 0.385 175.620 175.328 -0.155 0.000 1.056 34 H CA 1.726 57.656 56.048 -0.195 0.000 1.185 34 H CB -0.355 29.330 29.762 -0.128 0.000 1.379 34 H HN 0.085 nan 8.280 nan 0.000 0.540 35 I N 1.157 121.782 120.570 0.092 0.000 2.731 35 I HA -0.296 3.874 4.170 0.000 0.000 0.128 35 I C -1.263 174.947 176.117 0.155 0.000 0.883 35 I CA 0.895 62.264 61.300 0.116 0.000 2.781 35 I CB -1.194 36.868 38.000 0.104 0.000 0.553 35 I HN 0.390 nan 8.210 nan 0.000 0.352 36 Y N 6.618 126.909 120.300 -0.014 0.000 2.535 36 Y HA 0.699 5.249 4.550 0.000 0.000 0.341 36 Y C 0.009 175.976 175.900 0.112 0.000 1.041 36 Y CA -0.775 57.328 58.100 0.005 0.000 1.307 36 Y CB 0.629 39.036 38.460 -0.088 0.000 1.095 36 Y HN 0.601 nan 8.280 nan 0.000 0.534 37 A N 5.311 128.021 122.820 -0.182 0.000 2.401 37 A HA 0.611 4.931 4.320 0.000 0.000 0.259 37 A C -0.610 176.656 177.584 -0.529 0.000 1.103 37 A CA -0.290 51.603 52.037 -0.239 0.000 0.789 37 A CB 0.302 19.221 19.000 -0.134 0.000 1.035 37 A HN 0.749 nan 8.150 nan 0.000 0.491 38 Q N 1.480 121.044 119.800 -0.395 0.000 2.315 38 Q HA 0.654 4.994 4.340 0.000 0.000 0.273 38 Q C -1.107 174.775 176.000 -0.197 0.000 1.053 38 Q CA -0.717 54.861 55.803 -0.374 0.000 0.817 38 Q CB 1.286 29.797 28.738 -0.379 0.000 1.326 38 Q HN 0.715 nan 8.270 nan 0.000 0.423 39 I N 0.403 120.888 120.570 -0.141 0.000 2.396 39 I HA 0.726 4.896 4.170 0.000 0.000 0.292 39 I C -0.810 175.265 176.117 -0.071 0.000 0.999 39 I CA -0.957 60.284 61.300 -0.098 0.000 1.310 39 I CB 0.501 38.458 38.000 -0.071 0.000 1.404 39 I HN 0.590 nan 8.210 nan 0.000 0.496 40 I N 3.961 124.491 120.570 -0.067 0.000 3.181 40 I HA 0.470 4.640 4.170 0.000 0.000 0.311 40 I C -0.604 175.487 176.117 -0.043 0.000 1.287 40 I CA -0.287 60.985 61.300 -0.047 0.000 0.958 40 I CB 2.148 40.120 38.000 -0.047 0.000 1.294 40 I HN 0.879 nan 8.210 nan 0.000 0.467 41 D N 0.163 120.545 120.400 -0.030 0.000 4.449 41 D HA 0.140 4.780 4.640 0.000 0.000 0.298 41 D C -0.615 175.674 176.300 -0.018 0.000 1.684 41 D CA -0.214 53.772 54.000 -0.023 0.000 0.981 41 D CB -0.835 39.958 40.800 -0.013 0.000 1.459 41 D HN 0.400 nan 8.370 nan 0.000 0.673 42 D N 1.142 121.536 120.400 -0.010 0.000 2.772 42 D HA -0.094 4.546 4.640 0.000 0.000 0.227 42 D C 0.055 176.349 176.300 -0.009 0.000 1.114 42 D CA 0.339 54.335 54.000 -0.007 0.000 0.832 42 D CB 0.316 41.114 40.800 -0.003 0.000 1.154 42 D HN 0.124 nan 8.370 nan 0.000 0.514 43 E N 4.358 124.552 120.200 -0.010 0.000 3.400 43 E HA -0.082 4.268 4.350 0.000 0.000 0.290 43 E C 0.907 177.503 176.600 -0.006 0.000 1.464 43 E CA 0.097 56.491 56.400 -0.010 0.000 1.555 43 E CB -0.155 29.538 29.700 -0.011 0.000 1.262 43 E HN 0.544 nan 8.360 nan 0.000 0.452 44 K N -0.476 119.921 120.400 -0.005 0.000 2.360 44 K HA -0.091 4.229 4.320 0.000 0.000 0.201 44 K C 1.297 177.896 176.600 -0.002 0.000 1.046 44 K CA 0.879 57.165 56.287 -0.003 0.000 0.945 44 K CB 0.234 32.732 32.500 -0.002 0.000 0.750 44 K HN 0.468 nan 8.250 nan 0.000 0.464 45 G N 1.071 109.869 108.800 -0.003 0.000 2.205 45 G HA2 -0.216 3.744 3.960 0.000 0.000 0.180 45 G HA3 -0.216 3.744 3.960 0.000 0.000 0.180 45 G C 0.108 175.008 174.900 -0.001 0.000 1.004 45 G CA 0.022 45.121 45.100 -0.001 0.000 0.670 45 G HN 0.169 nan 8.290 nan 0.000 0.496 46 V N 0.044 119.956 119.914 -0.003 0.000 2.455 46 V HA 0.782 4.902 4.120 0.000 0.000 0.273 46 V C 0.063 176.151 176.094 -0.009 0.000 1.045 46 V CA 0.189 62.486 62.300 -0.004 0.000 0.976 46 V CB 1.121 32.941 31.823 -0.004 0.000 0.993 46 V HN 0.334 nan 8.190 nan 0.000 0.475 47 T N 6.481 121.031 114.554 -0.007 0.000 2.809 47 T HA 0.449 4.799 4.350 0.000 0.000 0.284 47 T C 0.494 175.188 174.700 -0.011 0.000 0.992 47 T CA -0.316 61.776 62.100 -0.013 0.000 0.957 47 T CB 1.938 70.802 68.868 -0.007 0.000 0.942 47 T HN 0.756 nan 8.240 nan 0.000 0.439 48 L N 4.042 125.255 121.223 -0.018 0.000 1.863 48 L HA 0.331 4.671 4.340 0.000 0.000 0.225 48 L C 0.650 177.513 176.870 -0.011 0.000 1.098 48 L CA 1.165 55.997 54.840 -0.013 0.000 0.814 48 L CB 0.035 42.084 42.059 -0.017 0.000 0.888 48 L HN 0.440 nan 8.230 nan 0.000 0.431 49 V N -1.161 118.742 119.914 -0.020 0.000 3.074 49 V HA 0.441 4.561 4.120 0.000 0.000 0.314 49 V C -0.514 175.558 176.094 -0.037 0.000 1.117 49 V CA -0.298 61.995 62.300 -0.013 0.000 1.014 49 V CB 2.193 34.013 31.823 -0.004 0.000 1.057 49 V HN 0.606 nan 8.190 nan 0.000 0.438 50 S N 3.641 119.336 115.700 -0.009 0.000 2.562 50 S HA 0.732 5.202 4.470 0.000 0.000 0.275 50 S C 0.616 175.184 174.600 -0.053 0.000 1.281 50 S CA 0.105 58.283 58.200 -0.037 0.000 1.045 50 S CB 1.473 64.781 63.200 0.181 0.000 0.962 50 S HN 1.527 nan 8.310 nan 0.000 0.503 51 A N 3.259 125.949 122.820 -0.216 0.000 2.028 51 A HA 0.341 4.661 4.320 0.000 0.000 0.213 51 A C 1.145 178.769 177.584 0.068 0.000 1.486 51 A CA 0.251 52.222 52.037 -0.109 0.000 0.597 51 A CB -1.043 17.834 19.000 -0.204 0.000 1.089 51 A HN 0.780 nan 8.150 nan 0.000 0.489 52 S N 1.023 116.829 115.700 0.176 0.000 2.464 52 S HA 0.317 4.787 4.470 0.000 0.000 0.313 52 S C 0.384 175.124 174.600 0.232 0.000 1.078 52 S CA 0.140 58.469 58.200 0.215 0.000 1.096 52 S CB 0.289 63.584 63.200 0.158 0.000 1.032 52 S HN 0.632 nan 8.310 nan 0.000 0.498 53 S N 3.938 119.722 115.700 0.140 0.000 4.117 53 S HA 0.082 4.552 4.470 0.000 0.000 0.191 53 S C 0.574 175.181 174.600 0.013 0.000 1.308 53 S CA -0.604 57.624 58.200 0.048 0.000 0.906 53 S CB -0.821 62.403 63.200 0.040 0.000 1.565 53 S HN 0.581 nan 8.310 nan 0.000 0.439 54 L N 1.381 122.605 121.223 0.002 0.000 4.564 54 L HA -0.242 4.098 4.340 0.000 0.000 0.491 54 L C 1.143 178.012 176.870 -0.002 0.000 1.026 54 L CA 0.837 55.673 54.840 -0.006 0.000 0.596 54 L CB -1.378 40.657 42.059 -0.039 0.000 1.435 54 L HN 0.755 nan 8.230 nan 0.000 0.698 55 A N 2.430 125.257 122.820 0.012 0.000 3.033 55 A HA 0.306 4.626 4.320 0.000 0.000 0.250 55 A C 0.665 178.253 177.584 0.007 0.000 1.633 55 A CA -0.637 51.405 52.037 0.008 0.000 1.290 55 A CB -0.566 18.443 19.000 0.015 0.000 1.048 55 A HN 0.465 nan 8.150 nan 0.000 0.648 56 L N -0.157 121.068 121.223 0.003 0.000 3.088 56 L HA -0.185 4.155 4.340 0.000 0.000 0.376 56 L C 1.464 178.335 176.870 0.003 0.000 1.239 56 L CA 1.389 56.230 54.840 0.002 0.000 0.807 56 L CB 0.390 42.447 42.059 -0.004 0.000 1.047 56 L HN 0.554 nan 8.230 nan 0.000 0.635 57 K N 2.497 122.899 120.400 0.004 0.000 2.770 57 K HA 0.275 4.595 4.320 0.000 0.000 0.195 57 K C -1.238 175.363 176.600 0.002 0.000 1.515 57 K CA 0.076 56.365 56.287 0.003 0.000 1.199 57 K CB 0.435 32.938 32.500 0.005 0.000 1.681 57 K HN 0.418 nan 8.250 nan 0.000 0.586 58 L N 2.156 123.381 121.223 0.003 0.000 2.929 58 L HA 0.304 4.644 4.340 0.000 0.000 0.246 58 L C -0.571 176.301 176.870 0.003 0.000 0.960 58 L CA 0.118 54.960 54.840 0.002 0.000 1.056 58 L CB 1.325 43.385 42.059 0.002 0.000 1.437 58 L HN -0.116 nan 8.230 nan 0.000 0.514 59 K N 1.466 121.866 120.400 0.001 0.000 2.486 59 K HA 0.350 4.670 4.320 0.000 0.000 0.194 59 K C 1.262 177.863 176.600 0.001 0.000 1.033 59 K CA 0.707 56.995 56.287 0.001 0.000 1.004 59 K CB 0.044 32.543 32.500 -0.002 0.000 0.798 59 K HN 0.674 nan 8.250 nan 0.000 0.495 60 G N 0.642 109.443 108.800 0.001 0.000 2.525 60 G HA2 -0.114 3.846 3.960 0.000 0.000 0.276 60 G HA3 -0.114 3.846 3.960 0.000 0.000 0.276 60 G C -0.055 174.847 174.900 0.003 0.000 1.388 60 G CA -0.617 44.484 45.100 0.002 0.000 1.050 60 G HN 0.199 nan 8.290 nan 0.000 0.520 61 N N 0.702 119.404 118.700 0.004 0.000 2.850 61 N HA -0.040 4.700 4.740 0.000 0.000 0.324 61 N C -0.330 175.183 175.510 0.006 0.000 1.182 61 N CA 0.441 53.495 53.050 0.006 0.000 1.177 61 N CB -0.094 38.397 38.487 0.006 0.000 1.424 61 N HN 0.115 nan 8.380 nan 0.000 0.536 62 K N 0.973 121.376 120.400 0.005 0.000 2.954 62 K HA 0.146 4.466 4.320 0.000 0.000 0.171 62 K C 0.742 177.345 176.600 0.005 0.000 1.079 62 K CA -0.307 55.983 56.287 0.005 0.000 0.908 62 K CB 0.291 32.793 32.500 0.004 0.000 1.142 62 K HN 0.058 nan 8.250 nan 0.000 0.613 63 T N 0.261 114.817 114.554 0.002 0.000 2.897 63 T HA -0.163 4.187 4.350 0.000 0.000 0.271 63 T C 1.587 176.284 174.700 -0.004 0.000 1.084 63 T CA 1.550 63.648 62.100 -0.004 0.000 1.123 63 T CB 0.178 69.035 68.868 -0.019 0.000 0.865 63 T HN 0.348 nan 8.240 nan 0.000 0.496 64 E N 1.040 121.239 120.200 -0.001 0.000 2.106 64 E HA -0.056 4.294 4.350 0.000 0.000 0.192 64 E C 2.132 178.734 176.600 0.004 0.000 0.984 64 E CA 0.607 57.007 56.400 -0.000 0.000 0.806 64 E CB -0.835 28.865 29.700 0.001 0.000 0.750 64 E HN 0.242 nan 8.360 nan 0.000 0.458 65 V N 0.447 120.364 119.914 0.005 0.000 2.317 65 V HA -0.345 3.775 4.120 0.000 0.000 0.251 65 V C 2.076 178.177 176.094 0.012 0.000 1.065 65 V CA 2.423 64.728 62.300 0.008 0.000 1.049 65 V CB -0.874 30.954 31.823 0.008 0.000 0.651 65 V HN 0.439 nan 8.190 nan 0.000 0.450 66 A N 0.820 123.647 122.820 0.012 0.000 1.829 66 A HA -0.281 4.039 4.320 0.000 0.000 0.216 66 A C 2.215 179.808 177.584 0.014 0.000 1.207 66 A CA 2.547 54.594 52.037 0.017 0.000 0.622 66 A CB -1.023 17.986 19.000 0.014 0.000 0.846 66 A HN 0.659 nan 8.150 nan 0.000 0.447 67 R N -0.040 120.465 120.500 0.008 0.000 2.196 67 R HA -0.273 4.067 4.340 0.000 0.000 0.259 67 R C 2.127 178.434 176.300 0.012 0.000 1.154 67 R CA 2.721 58.827 56.100 0.010 0.000 0.976 67 R CB -1.126 29.178 30.300 0.006 0.000 0.888 67 R HN 0.722 nan 8.270 nan 0.000 0.453 68 Q N -0.420 119.385 119.800 0.009 0.000 1.921 68 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 68 Q C 2.073 178.081 176.000 0.014 0.000 0.994 68 Q CA 2.296 58.105 55.803 0.008 0.000 0.857 68 Q CB -0.480 28.261 28.738 0.006 0.000 0.925 68 Q HN 0.269 nan 8.270 nan 0.000 0.421 69 V N 0.534 120.459 119.914 0.019 0.000 2.265 69 V HA -0.391 3.729 4.120 0.000 0.000 0.259 69 V C 2.048 178.156 176.094 0.025 0.000 1.084 69 V CA 2.369 64.685 62.300 0.027 0.000 1.076 69 V CB -1.239 30.606 31.823 0.037 0.000 0.680 69 V HN 0.721 nan 8.190 nan 0.000 0.452 70 G N 0.351 109.164 108.800 0.022 0.000 2.666 70 G HA2 -0.331 3.629 3.960 0.000 0.000 0.215 70 G HA3 -0.331 3.629 3.960 0.000 0.000 0.215 70 G C 1.307 176.218 174.900 0.018 0.000 1.294 70 G CA 1.262 46.373 45.100 0.019 0.000 0.811 70 G HN 0.610 nan 8.290 nan 0.000 0.594 71 R N 1.422 121.934 120.500 0.021 0.000 2.178 71 R HA -0.073 4.267 4.340 0.000 0.000 0.257 71 R C 2.484 178.794 176.300 0.017 0.000 1.163 71 R CA 2.037 58.150 56.100 0.022 0.000 0.981 71 R CB -1.516 28.794 30.300 0.016 0.000 0.878 71 R HN 0.402 nan 8.270 nan 0.000 0.454 72 A N 1.735 124.563 122.820 0.014 0.000 1.836 72 A HA -0.132 4.188 4.320 0.000 0.000 0.215 72 A C 2.045 179.637 177.584 0.013 0.000 1.214 72 A CA 1.799 53.844 52.037 0.013 0.000 0.636 72 A CB -0.803 18.207 19.000 0.016 0.000 0.847 72 A HN 0.216 nan 8.150 nan 0.000 0.451 73 L N -0.166 121.065 121.223 0.013 0.000 2.085 73 L HA -0.300 4.040 4.340 0.000 0.000 0.218 73 L C 2.932 179.802 176.870 0.001 0.000 1.080 73 L CA 2.130 56.971 54.840 0.003 0.000 0.776 73 L CB -2.154 39.898 42.059 -0.012 0.000 0.891 73 L HN 0.511 nan 8.230 nan 0.000 0.437 74 A N 0.600 123.425 122.820 0.009 0.000 1.848 74 A HA -0.274 4.046 4.320 0.000 0.000 0.217 74 A C 2.214 179.809 177.584 0.019 0.000 1.220 74 A CA 2.214 54.261 52.037 0.017 0.000 0.645 74 A CB -0.865 18.153 19.000 0.030 0.000 0.842 74 A HN 0.647 nan 8.150 nan 0.000 0.451 75 E N 0.222 120.435 120.200 0.021 0.000 2.118 75 E HA -0.298 4.052 4.350 0.000 0.000 0.195 75 E C 1.996 178.606 176.600 0.016 0.000 0.992 75 E CA 1.438 57.851 56.400 0.021 0.000 0.804 75 E CB -0.612 29.100 29.700 0.020 0.000 0.741 75 E HN 0.728 nan 8.360 nan 0.000 0.458 76 K N 1.933 122.341 120.400 0.013 0.000 2.013 76 K HA -0.303 4.017 4.320 0.000 0.000 0.225 76 K C 2.318 178.923 176.600 0.009 0.000 1.056 76 K CA 2.212 58.505 56.287 0.011 0.000 0.971 76 K CB -0.547 31.959 32.500 0.010 0.000 0.731 76 K HN 0.149 nan 8.250 nan 0.000 0.450 77 A N 2.941 125.764 122.820 0.004 0.000 1.892 77 A HA -0.193 4.127 4.320 0.000 0.000 0.218 77 A C 2.288 179.877 177.584 0.007 0.000 1.188 77 A CA 1.854 53.891 52.037 0.001 0.000 0.631 77 A CB -0.983 18.013 19.000 -0.007 0.000 0.822 77 A HN 0.637 nan 8.150 nan 0.000 0.447 78 L N -0.363 120.867 121.223 0.013 0.000 2.058 78 L HA -0.326 4.014 4.340 0.000 0.000 0.226 78 L C 2.330 179.208 176.870 0.014 0.000 1.089 78 L CA 3.467 58.317 54.840 0.017 0.000 0.799 78 L CB -1.582 40.490 42.059 0.022 0.000 0.900 78 L HN 0.418 nan 8.230 nan 0.000 0.442 79 A N 0.275 123.103 122.820 0.013 0.000 1.840 79 A HA -0.069 4.251 4.320 0.000 0.000 0.214 79 A C 2.262 179.851 177.584 0.009 0.000 1.198 79 A CA 1.227 53.271 52.037 0.011 0.000 0.608 79 A CB -0.691 18.316 19.000 0.011 0.000 0.839 79 A HN 0.496 nan 8.150 nan 0.000 0.443 80 L N -0.204 121.024 121.223 0.008 0.000 2.040 80 L HA -0.250 4.090 4.340 0.000 0.000 0.228 80 L C 2.031 178.904 176.870 0.006 0.000 1.092 80 L CA 2.275 57.119 54.840 0.007 0.000 0.805 80 L CB -1.853 40.209 42.059 0.005 0.000 0.905 80 L HN 0.505 nan 8.230 nan 0.000 0.443 81 G N -0.872 107.931 108.800 0.004 0.000 4.198 81 G HA2 0.398 4.358 3.960 0.000 0.000 0.282 81 G HA3 0.398 4.358 3.960 0.000 0.000 0.282 81 G C 1.371 176.275 174.900 0.006 0.000 1.262 81 G CA 0.158 45.260 45.100 0.004 0.000 1.473 81 G HN 0.540 nan 8.290 nan 0.000 0.624 82 I N -2.658 117.916 120.570 0.007 0.000 4.298 82 I HA -0.374 3.796 4.170 0.000 0.000 0.099 82 I C 0.371 176.494 176.117 0.010 0.000 0.613 82 I CA 1.771 63.076 61.300 0.008 0.000 0.931 82 I CB -0.891 37.113 38.000 0.007 0.000 0.821 82 I HN 0.338 nan 8.210 nan 0.000 0.202 83 K N 0.248 120.654 120.400 0.010 0.000 2.610 83 K HA 0.651 4.971 4.320 0.000 0.000 0.267 83 K C -1.089 175.518 176.600 0.012 0.000 0.943 83 K CA -0.520 55.774 56.287 0.012 0.000 0.862 83 K CB 2.283 34.790 32.500 0.012 0.000 1.376 83 K HN 0.486 nan 8.250 nan 0.000 0.412 84 Q N -0.546 119.263 119.800 0.015 0.000 3.089 84 Q HA 0.328 4.668 4.340 0.000 0.000 0.334 84 Q C -2.139 173.874 176.000 0.022 0.000 0.833 84 Q CA -0.771 55.042 55.803 0.016 0.000 0.914 84 Q CB 1.383 30.129 28.738 0.013 0.000 1.448 84 Q HN 0.350 nan 8.270 nan 0.000 0.495 85 V N -1.853 118.075 119.914 0.024 0.000 2.851 85 V HA 1.097 5.217 4.120 0.000 0.000 0.307 85 V C -0.800 175.321 176.094 0.045 0.000 1.129 85 V CA 0.184 62.505 62.300 0.035 0.000 0.932 85 V CB 1.023 32.864 31.823 0.030 0.000 1.024 85 V HN 1.161 nan 8.190 nan 0.000 0.426 86 A N 3.060 125.923 122.820 0.072 0.000 4.928 86 A HA 0.983 5.303 4.320 0.000 0.000 0.242 86 A C -1.462 176.244 177.584 0.202 0.000 0.976 86 A CA -0.060 52.037 52.037 0.101 0.000 0.612 86 A CB 0.921 19.961 19.000 0.066 0.000 1.867 86 A HN 1.724 nan 8.150 nan 0.000 0.907 87 F N -0.034 119.918 119.950 0.003 0.000 3.456 87 F HA 0.687 5.214 4.527 0.000 0.000 0.329 87 F C -1.468 174.341 175.800 0.016 0.000 1.251 87 F CA 0.266 58.273 58.000 0.013 0.000 0.964 87 F CB 1.144 40.151 39.000 0.012 0.000 1.587 87 F HN 0.960 nan 8.300 nan 0.000 0.522 88 D N 0.332 119.803 120.400 -1.549 0.000 2.779 88 D HA 0.219 4.859 4.640 0.000 0.000 0.331 88 D C -0.754 175.052 176.300 -0.823 0.000 1.331 88 D CA -0.473 52.944 54.000 -0.971 0.000 0.866 88 D CB 2.217 42.605 40.800 -0.686 0.000 1.409 88 D HN 0.583 nan 8.370 nan 0.000 0.486 89 R N -0.197 120.049 120.500 -0.423 0.000 1.485 89 R HA 0.528 4.868 4.340 0.000 0.000 0.072 89 R C 0.261 176.461 176.300 -0.167 0.000 0.482 89 R CA 0.997 56.952 56.100 -0.242 0.000 2.045 89 R CB -0.505 29.663 30.300 -0.221 0.000 0.531 89 R HN 0.780 nan 8.270 nan 0.000 0.758 90 G N -1.378 107.330 108.800 -0.155 0.000 2.352 90 G HA2 0.129 4.089 3.960 0.000 0.000 0.303 90 G HA3 0.129 4.089 3.960 0.000 0.000 0.303 90 G C -2.772 172.064 174.900 -0.106 0.000 1.593 90 G CA -0.434 44.581 45.100 -0.142 0.000 0.963 90 G HN 0.439 nan 8.290 nan 0.000 0.685 91 P HA 0.245 nan 4.420 nan 0.000 0.269 91 P C -0.189 177.217 177.300 0.176 0.000 1.231 91 P CA 0.486 63.599 63.100 0.022 0.000 0.865 91 P CB 1.253 32.981 31.700 0.047 0.000 1.243 92 Y N -0.086 120.197 120.300 -0.029 0.000 2.952 92 Y HA 0.318 4.868 4.550 0.000 0.000 0.346 92 Y C -1.150 174.778 175.900 0.047 0.000 1.388 92 Y CA -1.787 56.344 58.100 0.051 0.000 1.097 92 Y CB 0.640 39.146 38.460 0.077 0.000 1.732 92 Y HN -0.356 nan 8.280 nan 0.000 0.431 93 K N 1.942 121.580 120.400 -1.270 0.000 2.489 93 K HA 0.065 4.385 4.320 0.000 0.000 0.278 93 K C -1.346 175.120 176.600 -0.223 0.000 1.000 93 K CA -0.043 55.800 56.287 -0.741 0.000 1.012 93 K CB 0.066 31.864 32.500 -1.170 0.000 0.903 93 K HN 0.571 nan 8.250 nan 0.000 0.485 94 Y N 6.018 126.248 120.300 -0.117 0.000 2.517 94 Y HA -0.004 4.546 4.550 0.000 0.000 0.341 94 Y C 1.104 177.034 175.900 0.050 0.000 1.247 94 Y CA 0.014 58.117 58.100 0.005 0.000 1.774 94 Y CB -0.733 37.741 38.460 0.022 0.000 1.641 94 Y HN 0.653 nan 8.280 nan 0.000 0.457 95 H N -0.781 118.331 119.070 0.070 0.000 2.010 95 H HA 0.398 4.954 4.556 0.000 0.000 0.175 95 H C 0.875 176.265 175.328 0.104 0.000 0.966 95 H CA 0.731 56.838 56.048 0.098 0.000 1.080 95 H CB 0.006 29.848 29.762 0.132 0.000 1.072 95 H HN 0.460 nan 8.280 nan 0.000 0.373 96 G N 0.823 108.438 108.800 -1.975 0.000 2.849 96 G HA2 0.221 4.181 3.960 0.000 0.000 0.174 96 G HA3 0.221 4.181 3.960 0.000 0.000 0.174 96 G C 0.821 175.502 174.900 -0.366 0.000 1.370 96 G CA -0.362 44.120 45.100 -1.031 0.000 1.040 96 G HN 0.204 nan 8.290 nan 0.000 0.582 97 R N -0.896 119.511 120.500 -0.156 0.000 2.366 97 R HA -0.231 4.109 4.340 0.000 0.000 0.249 97 R C 2.529 178.800 176.300 -0.047 0.000 1.064 97 R CA 2.090 58.164 56.100 -0.043 0.000 0.925 97 R CB -1.420 28.894 30.300 0.025 0.000 0.952 97 R HN 0.397 nan 8.270 nan 0.000 0.444 98 V N 0.683 120.572 119.914 -0.043 0.000 2.214 98 V HA -0.295 3.825 4.120 0.000 0.000 0.245 98 V C 2.438 178.447 176.094 -0.142 0.000 1.047 98 V CA 2.726 64.962 62.300 -0.105 0.000 0.998 98 V CB -0.480 31.302 31.823 -0.068 0.000 0.633 98 V HN 0.453 nan 8.190 nan 0.000 0.446 99 K N -0.348 119.997 120.400 -0.091 0.000 2.127 99 K HA -0.241 4.079 4.320 0.000 0.000 0.208 99 K C 2.134 178.750 176.600 0.026 0.000 1.047 99 K CA 1.831 58.142 56.287 0.041 0.000 0.927 99 K CB -0.683 31.849 32.500 0.052 0.000 0.716 99 K HN 0.706 nan 8.250 nan 0.000 0.450 100 A N 2.066 124.868 122.820 -0.030 0.000 1.848 100 A HA -0.264 4.056 4.320 0.000 0.000 0.217 100 A C 2.005 179.598 177.584 0.015 0.000 1.220 100 A CA 1.907 53.938 52.037 -0.010 0.000 0.645 100 A CB -1.220 17.765 19.000 -0.025 0.000 0.842 100 A HN 0.476 nan 8.150 nan 0.000 0.451 101 L N -0.569 120.654 121.223 -0.000 0.000 2.085 101 L HA -0.301 4.039 4.340 0.000 0.000 0.218 101 L C 2.517 179.421 176.870 0.057 0.000 1.080 101 L CA 3.013 57.860 54.840 0.011 0.000 0.776 101 L CB -1.567 40.478 42.059 -0.023 0.000 0.891 101 L HN 0.531 nan 8.230 nan 0.000 0.437 102 A N 0.627 123.506 122.820 0.097 0.000 1.873 102 A HA -0.275 4.045 4.320 0.000 0.000 0.211 102 A C 1.814 179.479 177.584 0.136 0.000 1.218 102 A CA 2.044 54.201 52.037 0.200 0.000 0.659 102 A CB -1.038 18.160 19.000 0.330 0.000 0.853 102 A HN 0.573 nan 8.150 nan 0.000 0.466 103 E N 0.270 120.534 120.200 0.106 0.000 2.187 103 E HA -0.116 4.234 4.350 0.000 0.000 0.199 103 E C 1.835 178.475 176.600 0.067 0.000 1.004 103 E CA 1.264 57.713 56.400 0.081 0.000 0.813 103 E CB -1.136 28.600 29.700 0.059 0.000 0.736 103 E HN 0.610 nan 8.360 nan 0.000 0.468 104 G N 1.134 109.968 108.800 0.057 0.000 2.514 104 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 104 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 104 G C 1.728 176.660 174.900 0.053 0.000 1.198 104 G CA 1.671 46.797 45.100 0.043 0.000 0.780 104 G HN 0.463 nan 8.290 nan 0.000 0.565 105 A N 0.981 123.843 122.820 0.070 0.000 1.873 105 A HA -0.171 4.149 4.320 0.000 0.000 0.218 105 A C 2.392 180.028 177.584 0.086 0.000 1.193 105 A CA 2.486 54.572 52.037 0.080 0.000 0.629 105 A CB -0.723 18.349 19.000 0.119 0.000 0.826 105 A HN 0.342 nan 8.150 nan 0.000 0.447 106 R N 0.070 120.628 120.500 0.097 0.000 2.259 106 R HA -0.283 4.057 4.340 0.000 0.000 0.247 106 R C 1.749 178.109 176.300 0.099 0.000 1.114 106 R CA 2.730 58.889 56.100 0.098 0.000 0.926 106 R CB -0.968 29.390 30.300 0.096 0.000 0.937 106 R HN 0.612 nan 8.270 nan 0.000 0.434 107 E N -0.610 119.637 120.200 0.079 0.000 2.012 107 E HA -0.127 4.223 4.350 0.000 0.000 0.197 107 E C 2.115 178.755 176.600 0.067 0.000 1.007 107 E CA 1.488 57.928 56.400 0.066 0.000 0.816 107 E CB -1.290 28.426 29.700 0.027 0.000 0.762 107 E HN 0.652 nan 8.360 nan 0.000 0.451 108 G N 0.744 109.575 108.800 0.053 0.000 2.550 108 G HA2 -0.288 3.672 3.960 0.000 0.000 0.222 108 G HA3 -0.288 3.672 3.960 0.000 0.000 0.222 108 G C 1.592 176.524 174.900 0.054 0.000 1.113 108 G CA 1.508 46.636 45.100 0.047 0.000 0.748 108 G HN 0.444 nan 8.290 nan 0.000 0.585 109 G N -0.318 108.523 108.800 0.067 0.000 2.559 109 G HA2 0.143 4.103 3.960 0.000 0.000 0.209 109 G HA3 0.143 4.103 3.960 0.000 0.000 0.209 109 G C 1.575 176.515 174.900 0.067 0.000 1.151 109 G CA 0.433 45.571 45.100 0.064 0.000 0.824 109 G HN 0.396 nan 8.290 nan 0.000 0.543 110 L N 0.207 121.485 121.223 0.092 0.000 2.477 110 L HA 0.298 4.638 4.340 0.000 0.000 0.220 110 L C 0.300 177.265 176.870 0.159 0.000 1.106 110 L CA 0.146 55.048 54.840 0.103 0.000 0.851 110 L CB -0.196 41.927 42.059 0.107 0.000 0.994 110 L HN 0.240 nan 8.230 nan 0.000 0.462 111 E N 1.704 121.999 120.200 0.158 0.000 1.757 111 E HA -0.279 4.071 4.350 0.000 0.000 0.182 111 E C -0.519 176.210 176.600 0.214 0.000 1.337 111 E CA 0.594 57.080 56.400 0.143 0.000 0.563 111 E CB -1.315 28.435 29.700 0.083 0.000 1.024 111 E HN 0.461 nan 8.360 nan 0.000 0.278 112 F N 0.000 119.955 119.950 0.009 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 58.004 58.000 0.007 0.000 1.383 112 F CB 0.000 39.004 39.000 0.006 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574