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 1tr0_1_C DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.873 68.868 0.007 0.000 0.612 4 R N 2.006 122.513 120.500 0.012 0.000 2.643 4 R HA 0.473 4.813 4.340 0.000 0.000 0.270 4 R C -0.576 175.734 176.300 0.016 0.000 1.061 4 R CA 0.281 56.390 56.100 0.014 0.000 1.107 4 R CB 0.298 30.610 30.300 0.019 0.000 0.999 4 R HN 0.201 nan 8.270 nan 0.000 0.460 5 T N 4.991 119.555 114.554 0.016 0.000 2.853 5 T HA 0.222 4.572 4.350 0.000 0.000 0.317 5 T C -1.739 172.976 174.700 0.025 0.000 1.059 5 T CA -1.308 60.803 62.100 0.018 0.000 0.954 5 T CB 0.835 69.712 68.868 0.015 0.000 0.994 5 T HN 0.464 nan 8.240 nan 0.000 0.479 6 P HA 0.239 nan 4.420 nan 0.000 0.268 6 P C -0.471 176.864 177.300 0.058 0.000 1.208 6 P CA -0.566 62.565 63.100 0.052 0.000 0.777 6 P CB 0.808 32.543 31.700 0.060 0.000 0.875 7 K N 2.121 122.566 120.400 0.075 0.000 2.267 7 K HA 0.300 4.620 4.320 0.000 0.000 0.282 7 K C -0.117 176.618 176.600 0.225 0.000 1.078 7 K CA -0.251 56.091 56.287 0.092 0.000 0.903 7 K CB -0.437 32.020 32.500 -0.071 0.000 1.111 7 K HN 0.373 nan 8.250 nan 0.000 0.475 8 L N 3.584 124.896 121.223 0.148 0.000 2.461 8 L HA 0.230 4.570 4.340 0.000 0.000 0.272 8 L C -0.174 176.753 176.870 0.094 0.000 1.197 8 L CA -0.684 54.218 54.840 0.103 0.000 0.836 8 L CB 0.844 42.921 42.059 0.030 0.000 1.105 8 L HN 0.279 nan 8.230 nan 0.000 0.477 9 V N 2.343 122.258 119.914 0.001 0.000 2.417 9 V HA 0.327 4.447 4.120 0.000 0.000 0.291 9 V C -0.094 175.931 176.094 -0.114 0.000 1.024 9 V CA -0.691 61.515 62.300 -0.157 0.000 0.861 9 V CB 1.752 33.442 31.823 -0.221 0.000 0.985 9 V HN 0.577 nan 8.190 nan 0.000 0.436 10 K N 3.540 123.742 120.400 -0.330 0.000 2.206 10 K HA 0.390 4.710 4.320 0.000 0.000 0.264 10 K C -0.601 175.807 176.600 -0.320 0.000 0.967 10 K CA -0.358 55.694 56.287 -0.392 0.000 0.844 10 K CB 0.727 32.767 32.500 -0.766 0.000 1.099 10 K HN 0.792 nan 8.250 nan 0.000 0.441 11 H N 3.281 122.284 119.070 -0.112 0.000 2.638 11 H HA 0.362 4.918 4.556 0.000 0.000 0.303 11 H C -1.062 174.315 175.328 0.083 0.000 1.034 11 H CA -0.463 55.601 56.048 0.026 0.000 1.225 11 H CB 0.906 30.770 29.762 0.171 0.000 1.394 11 H HN 0.565 nan 8.280 nan 0.000 0.477 12 T N 6.732 121.218 114.554 -0.113 0.000 2.770 12 T HA 0.215 4.565 4.350 0.000 0.000 0.283 12 T C -0.467 174.195 174.700 -0.063 0.000 0.988 12 T CA -0.617 61.479 62.100 -0.006 0.000 0.957 12 T CB 0.859 69.823 68.868 0.161 0.000 0.930 12 T HN 0.422 nan 8.240 nan 0.000 0.443 13 L N 5.719 126.989 121.223 0.078 0.000 2.305 13 L HA 0.641 4.982 4.340 0.000 0.000 0.284 13 L C -1.361 175.691 176.870 0.305 0.000 1.013 13 L CA -0.499 54.459 54.840 0.196 0.000 0.819 13 L CB 0.651 42.947 42.059 0.396 0.000 1.227 13 L HN 0.563 nan 8.230 nan 0.000 0.417 14 L N 4.743 126.045 121.223 0.132 0.000 2.317 14 L HA 0.745 5.085 4.340 0.000 0.000 0.281 14 L C 0.063 177.101 176.870 0.280 0.000 1.024 14 L CA -0.545 54.357 54.840 0.103 0.000 0.810 14 L CB 1.913 43.772 42.059 -0.334 0.000 1.240 14 L HN 0.758 nan 8.230 nan 0.000 0.427 15 T N -0.069 114.731 114.554 0.410 0.000 2.906 15 T HA 0.615 4.965 4.350 0.000 0.000 0.295 15 T C -0.696 174.075 174.700 0.119 0.000 1.075 15 T CA -0.963 61.261 62.100 0.207 0.000 1.005 15 T CB 2.653 71.427 68.868 -0.157 0.000 1.136 15 T HN 0.619 nan 8.240 nan 0.000 0.498 16 R N 1.021 121.429 120.500 -0.155 0.000 2.599 16 R HA 0.620 4.960 4.340 0.000 0.000 0.295 16 R C -1.447 174.627 176.300 -0.376 0.000 0.963 16 R CA -0.871 55.115 56.100 -0.190 0.000 0.883 16 R CB 1.188 31.375 30.300 -0.188 0.000 1.171 16 R HN 0.634 nan 8.270 nan 0.000 0.450 17 F N 2.489 122.405 119.950 -0.057 0.000 2.385 17 F HA 0.353 4.880 4.527 0.000 0.000 0.336 17 F C 0.791 176.547 175.800 -0.073 0.000 1.100 17 F CA -0.411 57.529 58.000 -0.100 0.000 1.116 17 F CB 1.105 40.050 39.000 -0.093 0.000 1.166 17 F HN 0.254 nan 8.300 nan 0.000 0.511 18 K N 1.789 122.238 120.400 0.080 0.000 2.527 18 K HA -0.075 4.245 4.320 0.000 0.000 0.278 18 K C 0.442 177.082 176.600 0.067 0.000 0.981 18 K CA 0.024 56.334 56.287 0.038 0.000 1.009 18 K CB 0.356 32.858 32.500 0.003 0.000 0.895 18 K HN 0.560 nan 8.250 nan 0.000 0.493 19 D N 2.584 123.008 120.400 0.040 0.000 2.221 19 D HA -0.143 4.497 4.640 0.000 0.000 0.204 19 D C 0.947 177.269 176.300 0.036 0.000 0.982 19 D CA 1.402 55.427 54.000 0.041 0.000 0.857 19 D CB 0.200 41.015 40.800 0.026 0.000 0.934 19 D HN 0.482 nan 8.370 nan 0.000 0.475 20 E N -0.186 120.031 120.200 0.028 0.000 2.435 20 E HA 0.034 4.384 4.350 0.000 0.000 0.195 20 E C 0.438 177.054 176.600 0.027 0.000 1.029 20 E CA -0.008 56.405 56.400 0.022 0.000 0.865 20 E CB 0.292 30.000 29.700 0.014 0.000 0.833 20 E HN 0.212 nan 8.360 nan 0.000 0.510 21 I N 2.321 122.913 120.570 0.037 0.000 2.496 21 I HA 0.032 4.202 4.170 0.000 0.000 0.285 21 I C 0.887 177.009 176.117 0.007 0.000 1.080 21 I CA -0.096 61.223 61.300 0.032 0.000 1.404 21 I CB 0.153 38.181 38.000 0.047 0.000 1.403 21 I HN 0.001 nan 8.210 nan 0.000 0.539 22 T N 3.868 118.424 114.554 0.004 0.000 2.849 22 T HA 0.302 4.652 4.350 0.000 0.000 0.284 22 T C 1.466 176.149 174.700 -0.029 0.000 1.004 22 T CA -0.730 61.367 62.100 -0.004 0.000 1.021 22 T CB 1.121 69.990 68.868 0.001 0.000 1.013 22 T HN 0.716 nan 8.240 nan 0.000 0.527 23 R N 1.213 121.705 120.500 -0.012 0.000 2.091 23 R HA -0.154 4.186 4.340 0.000 0.000 0.238 23 R C 1.834 178.127 176.300 -0.012 0.000 1.136 23 R CA 1.637 57.732 56.100 -0.008 0.000 0.959 23 R CB -0.687 29.627 30.300 0.024 0.000 0.856 23 R HN 0.787 nan 8.270 nan 0.000 0.437 24 E N 1.022 121.217 120.200 -0.008 0.000 2.058 24 E HA -0.231 4.119 4.350 0.000 0.000 0.194 24 E C 2.269 178.848 176.600 -0.036 0.000 0.997 24 E CA 1.751 58.142 56.400 -0.015 0.000 0.801 24 E CB -0.063 29.628 29.700 -0.015 0.000 0.746 24 E HN 0.534 nan 8.360 nan 0.000 0.450 25 Q N 0.158 119.938 119.800 -0.033 0.000 2.050 25 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 25 Q C 2.329 178.345 176.000 0.027 0.000 0.980 25 Q CA 1.213 56.999 55.803 -0.028 0.000 0.840 25 Q CB -0.114 28.661 28.738 0.062 0.000 0.898 25 Q HN 0.336 nan 8.270 nan 0.000 0.424 26 I N 0.925 121.472 120.570 -0.039 0.000 2.179 26 I HA -0.286 3.884 4.170 0.000 0.000 0.242 26 I C 1.654 177.761 176.117 -0.017 0.000 1.088 26 I CA 1.048 62.257 61.300 -0.152 0.000 1.357 26 I CB -0.278 37.430 38.000 -0.485 0.000 1.051 26 I HN 0.155 nan 8.210 nan 0.000 0.409 27 D N 0.829 121.223 120.400 -0.011 0.000 2.123 27 D HA -0.169 4.471 4.640 0.000 0.000 0.196 27 D C 1.942 178.248 176.300 0.009 0.000 0.992 27 D CA 1.159 55.171 54.000 0.020 0.000 0.833 27 D CB -0.444 40.376 40.800 0.033 0.000 0.954 27 D HN 0.279 nan 8.370 nan 0.000 0.455 28 N N -0.199 118.479 118.700 -0.037 0.000 2.142 28 N HA -0.132 4.608 4.740 0.000 0.000 0.186 28 N C 1.933 177.399 175.510 -0.073 0.000 1.023 28 N CA 0.657 53.652 53.050 -0.092 0.000 0.852 28 N CB -0.513 37.858 38.487 -0.193 0.000 0.998 28 N HN 0.383 nan 8.380 nan 0.000 0.424 29 Y N 1.239 121.578 120.300 0.065 0.000 2.181 29 Y HA -0.039 4.511 4.550 0.000 0.000 0.288 29 Y C 2.350 178.305 175.900 0.092 0.000 1.146 29 Y CA 0.651 58.841 58.100 0.149 0.000 1.164 29 Y CB -0.130 38.498 38.460 0.281 0.000 0.982 29 Y HN 0.010 nan 8.280 nan 0.000 0.515 30 I N -0.113 120.563 120.570 0.178 0.000 2.315 30 I HA -0.313 3.857 4.170 0.000 0.000 0.248 30 I C 1.761 177.871 176.117 -0.012 0.000 1.117 30 I CA 0.942 62.261 61.300 0.031 0.000 1.404 30 I CB -0.373 37.519 38.000 -0.180 0.000 1.071 30 I HN 0.298 nan 8.210 nan 0.000 0.419 31 N N 1.000 119.706 118.700 0.011 0.000 2.104 31 N HA -0.192 4.548 4.740 0.000 0.000 0.190 31 N C 1.423 176.908 175.510 -0.043 0.000 1.024 31 N CA 1.436 54.489 53.050 0.005 0.000 0.853 31 N CB -0.493 38.002 38.487 0.013 0.000 1.008 31 N HN 0.313 nan 8.380 nan 0.000 0.424 32 D N -0.181 120.206 120.400 -0.022 0.000 2.144 32 D HA -0.157 4.483 4.640 0.000 0.000 0.199 32 D C 1.763 177.858 176.300 -0.342 0.000 0.984 32 D CA 0.689 54.656 54.000 -0.056 0.000 0.834 32 D CB -0.394 40.507 40.800 0.169 0.000 0.955 32 D HN 0.444 nan 8.370 nan 0.000 0.465 33 Y N 1.153 121.035 120.300 -0.698 0.000 2.163 33 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 33 Y C 2.359 177.664 175.900 -0.991 0.000 1.136 33 Y CA 1.163 58.537 58.100 -1.210 0.000 1.147 33 Y CB 0.157 38.015 38.460 -1.004 0.000 0.987 33 Y HN -0.057 nan 8.280 nan 0.000 0.509 34 T N 0.411 114.655 114.554 -0.517 0.000 2.759 34 T HA -0.246 4.104 4.350 0.000 0.000 0.269 34 T C 1.451 175.972 174.700 -0.297 0.000 1.042 34 T CA 1.611 63.464 62.100 -0.412 0.000 1.140 34 T CB -0.548 68.338 68.868 0.029 0.000 0.864 34 T HN 0.330 nan 8.240 nan 0.000 0.455 35 N N 0.975 119.543 118.700 -0.221 0.000 2.272 35 N HA -0.034 4.706 4.740 0.000 0.000 0.185 35 N C 1.602 177.014 175.510 -0.164 0.000 1.014 35 N CA 0.796 53.756 53.050 -0.149 0.000 0.870 35 N CB -0.528 37.893 38.487 -0.110 0.000 0.975 35 N HN 0.393 nan 8.380 nan 0.000 0.433 36 L N -0.444 120.630 121.223 -0.249 0.000 2.187 36 L HA -0.159 4.181 4.340 0.000 0.000 0.213 36 L C 2.114 178.929 176.870 -0.091 0.000 1.100 36 L CA 0.417 55.164 54.840 -0.155 0.000 0.765 36 L CB -0.486 41.490 42.059 -0.139 0.000 0.904 36 L HN 0.261 nan 8.230 nan 0.000 0.437 37 L N 0.538 121.667 121.223 -0.156 0.000 2.043 37 L HA -0.291 4.049 4.340 0.000 0.000 0.212 37 L C 2.006 178.849 176.870 -0.046 0.000 1.075 37 L CA 2.183 56.968 54.840 -0.092 0.000 0.752 37 L CB -0.512 41.506 42.059 -0.070 0.000 0.891 37 L HN 0.238 nan 8.230 nan 0.000 0.432 38 D N -1.451 118.922 120.400 -0.045 0.000 2.183 38 D HA -0.129 4.511 4.640 0.000 0.000 0.203 38 D C 2.067 178.359 176.300 -0.014 0.000 0.969 38 D CA 1.026 55.011 54.000 -0.025 0.000 0.842 38 D CB 0.017 40.803 40.800 -0.024 0.000 0.957 38 D HN 0.421 nan 8.370 nan 0.000 0.484 39 L N -0.193 121.019 121.223 -0.017 0.000 2.446 39 L HA 0.199 4.539 4.340 0.000 0.000 0.219 39 L C 0.400 177.283 176.870 0.022 0.000 1.116 39 L CA 0.258 55.095 54.840 -0.004 0.000 0.844 39 L CB 0.264 42.312 42.059 -0.018 0.000 0.970 39 L HN 0.019 nan 8.230 nan 0.000 0.457 40 I N 0.635 121.234 120.570 0.047 0.000 2.437 40 I HA 0.182 4.352 4.170 0.000 0.000 0.279 40 I C -1.645 174.528 176.117 0.093 0.000 1.028 40 I CA -1.593 59.770 61.300 0.105 0.000 1.142 40 I CB 1.839 39.978 38.000 0.233 0.000 1.266 40 I HN -0.203 nan 8.210 nan 0.000 0.461 41 P HA -0.151 nan 4.420 nan 0.000 0.220 41 P C 1.515 178.855 177.300 0.067 0.000 1.148 41 P CA 1.045 64.176 63.100 0.051 0.000 0.803 41 P CB 0.172 31.896 31.700 0.041 0.000 0.782 42 S N -2.111 113.665 115.700 0.126 0.000 2.481 42 S HA -0.020 4.450 4.470 0.000 0.000 0.231 42 S C 0.994 175.691 174.600 0.161 0.000 0.996 42 S CA 0.147 58.454 58.200 0.179 0.000 0.942 42 S CB -0.957 62.391 63.200 0.247 0.000 0.768 42 S HN 0.081 nan 8.310 nan 0.000 0.520 43 M N 1.715 121.339 119.600 0.040 0.000 2.200 43 M HA 0.222 4.702 4.480 0.000 0.000 0.355 43 M C 0.421 176.562 176.300 -0.265 0.000 1.283 43 M CA -0.242 54.833 55.300 -0.376 0.000 1.124 43 M CB 0.746 33.157 32.600 -0.314 0.000 1.625 43 M HN -0.044 nan 8.290 nan 0.000 0.463 44 K N 1.690 121.879 120.400 -0.351 0.000 2.313 44 K HA 0.211 4.531 4.320 0.000 0.000 0.197 44 K C 0.146 176.653 176.600 -0.156 0.000 1.061 44 K CA 0.517 56.689 56.287 -0.191 0.000 0.980 44 K CB 0.398 32.803 32.500 -0.159 0.000 0.888 44 K HN 0.791 nan 8.250 nan 0.000 0.502 45 S N -0.850 114.731 115.700 -0.199 0.000 2.565 45 S HA 0.654 5.124 4.470 0.000 0.000 0.269 45 S C -1.426 173.147 174.600 -0.044 0.000 1.153 45 S CA -0.979 57.160 58.200 -0.101 0.000 0.835 45 S CB 1.529 64.672 63.200 -0.096 0.000 1.122 45 S HN 0.070 nan 8.310 nan 0.000 0.462 46 F N 1.642 121.510 119.950 -0.136 0.000 2.607 46 F HA 0.635 5.162 4.527 0.000 0.000 0.322 46 F C -1.403 174.387 175.800 -0.018 0.000 1.176 46 F CA -0.290 57.647 58.000 -0.104 0.000 0.977 46 F CB 1.414 40.341 39.000 -0.122 0.000 1.242 46 F HN 0.781 nan 8.300 nan 0.000 0.465 47 N N 5.602 123.922 118.700 -0.633 0.000 2.321 47 N HA 0.462 5.202 4.740 0.000 0.000 0.290 47 N C -1.844 173.310 175.510 -0.593 0.000 1.212 47 N CA -0.373 52.370 53.050 -0.512 0.000 0.767 47 N CB 2.828 41.132 38.487 -0.306 0.000 1.494 47 N HN 0.751 nan 8.380 nan 0.000 0.479 48 W N -0.405 120.584 121.300 -0.519 0.000 3.074 48 W HA 0.750 5.410 4.660 0.000 0.000 0.332 48 W C -1.209 175.131 176.519 -0.298 0.000 1.253 48 W CA -0.899 56.181 57.345 -0.441 0.000 1.180 48 W CB 0.807 30.063 29.460 -0.341 0.000 1.445 48 W HN 0.612 nan 8.180 nan 0.000 0.573 49 G N 0.514 109.118 108.800 -0.326 0.000 2.606 49 G HA2 0.615 4.575 3.960 0.000 0.000 0.300 49 G HA3 0.615 4.575 3.960 0.000 0.000 0.300 49 G C -1.421 173.353 174.900 -0.210 0.000 1.360 49 G CA -0.301 44.514 45.100 -0.475 0.000 0.783 49 G HN 0.816 nan 8.290 nan 0.000 0.484 50 T N -1.931 112.481 114.554 -0.236 0.000 2.908 50 T HA 0.548 4.898 4.350 0.000 0.000 0.290 50 T C -0.560 174.073 174.700 -0.112 0.000 1.034 50 T CA -0.507 61.474 62.100 -0.199 0.000 1.010 50 T CB 1.980 70.711 68.868 -0.228 0.000 1.068 50 T HN 0.608 nan 8.240 nan 0.000 0.481 51 D N 0.861 121.231 120.400 -0.050 0.000 2.581 51 D HA -0.058 4.582 4.640 0.000 0.000 0.238 51 D C 0.800 177.085 176.300 -0.025 0.000 1.145 51 D CA 0.090 54.081 54.000 -0.014 0.000 0.866 51 D CB 0.153 40.973 40.800 0.033 0.000 1.151 51 D HN 0.572 nan 8.370 nan 0.000 0.500 52 L N 3.385 124.589 121.223 -0.032 0.000 2.492 52 L HA 0.152 4.492 4.340 0.000 0.000 0.223 52 L C 1.914 178.774 176.870 -0.017 0.000 1.132 52 L CA 0.467 55.286 54.840 -0.035 0.000 0.850 52 L CB -0.388 41.644 42.059 -0.044 0.000 0.966 52 L HN 0.835 nan 8.230 nan 0.000 0.454 53 G N -0.134 108.663 108.800 -0.005 0.000 2.147 53 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 53 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 53 G C 0.631 175.531 174.900 0.000 0.000 1.005 53 G CA 0.502 45.604 45.100 0.003 0.000 0.713 53 G HN 0.349 nan 8.290 nan 0.000 0.515 54 M N -0.438 119.159 119.600 -0.004 0.000 2.382 54 M HA 0.243 4.723 4.480 0.000 0.000 0.247 54 M C 0.753 177.052 176.300 -0.002 0.000 1.104 54 M CA 0.357 55.654 55.300 -0.006 0.000 1.030 54 M CB 0.322 32.915 32.600 -0.012 0.000 1.424 54 M HN 0.152 nan 8.290 nan 0.000 0.486 55 E N 0.530 120.732 120.200 0.002 0.000 2.239 55 E HA 0.255 4.605 4.350 0.000 0.000 0.261 55 E C -0.449 176.156 176.600 0.008 0.000 1.016 55 E CA -0.302 56.101 56.400 0.005 0.000 0.882 55 E CB 1.299 31.003 29.700 0.007 0.000 1.190 55 E HN -0.091 nan 8.360 nan 0.000 0.415 56 S N 0.125 115.830 115.700 0.008 0.000 2.573 56 S HA 0.006 4.476 4.470 0.000 0.000 0.297 56 S C 1.174 175.783 174.600 0.015 0.000 1.280 56 S CA 0.391 58.597 58.200 0.010 0.000 1.061 56 S CB 0.430 63.635 63.200 0.009 0.000 0.812 56 S HN 0.559 nan 8.310 nan 0.000 0.500 57 A N 4.138 126.967 122.820 0.015 0.000 2.019 57 A HA -0.098 4.222 4.320 0.000 0.000 0.219 57 A C 2.066 179.664 177.584 0.023 0.000 1.164 57 A CA 1.526 53.575 52.037 0.018 0.000 0.644 57 A CB -0.455 18.555 19.000 0.016 0.000 0.805 57 A HN 0.956 nan 8.150 nan 0.000 0.449 58 E N 0.534 120.746 120.200 0.021 0.000 2.371 58 E HA -0.051 4.299 4.350 0.000 0.000 0.194 58 E C 1.680 178.301 176.600 0.035 0.000 1.012 58 E CA 0.561 56.976 56.400 0.024 0.000 0.860 58 E CB -0.590 29.121 29.700 0.019 0.000 0.811 58 E HN 0.610 nan 8.360 nan 0.000 0.502 59 L N 1.546 122.789 121.223 0.035 0.000 2.275 59 L HA -0.124 4.216 4.340 0.000 0.000 0.215 59 L C 2.015 178.921 176.870 0.060 0.000 1.119 59 L CA 1.670 56.533 54.840 0.038 0.000 0.790 59 L CB -0.553 41.522 42.059 0.026 0.000 0.919 59 L HN 0.283 nan 8.230 nan 0.000 0.443 60 N N -1.172 117.573 118.700 0.075 0.000 2.467 60 N HA -0.102 4.638 4.740 0.000 0.000 0.184 60 N C 0.296 175.927 175.510 0.200 0.000 1.106 60 N CA -0.237 52.886 53.050 0.123 0.000 0.892 60 N CB 0.172 38.726 38.487 0.111 0.000 0.969 60 N HN -0.067 nan 8.380 nan 0.000 0.454 61 R N -0.496 120.082 120.500 0.130 0.000 3.516 61 R HA -0.174 4.166 4.340 0.000 0.000 0.271 61 R C 1.101 177.397 176.300 -0.006 0.000 1.098 61 R CA 0.911 57.078 56.100 0.111 0.000 0.732 61 R CB -2.627 27.799 30.300 0.211 0.000 1.152 61 R HN 0.739 nan 8.270 nan 0.000 0.455 62 G N -1.845 106.944 108.800 -0.019 0.000 2.225 62 G HA2 -0.397 3.563 3.960 0.000 0.000 0.254 62 G HA3 -0.397 3.563 3.960 0.000 0.000 0.254 62 G C 0.057 174.874 174.900 -0.137 0.000 0.988 62 G CA 0.453 45.484 45.100 -0.115 0.000 0.625 62 G HN 0.395 nan 8.290 nan 0.000 0.527 63 Y N 1.518 121.845 120.300 0.046 0.000 2.377 63 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 63 Y C 2.050 178.012 175.900 0.103 0.000 1.108 63 Y CA 0.829 58.969 58.100 0.067 0.000 1.308 63 Y CB 1.249 39.744 38.460 0.059 0.000 1.216 63 Y HN 0.212 nan 8.280 nan 0.000 0.518 64 T N -2.120 112.623 114.554 0.314 0.000 3.000 64 T HA 0.185 4.535 4.350 0.000 0.000 0.248 64 T C 0.190 175.073 174.700 0.306 0.000 1.034 64 T CA 0.199 62.493 62.100 0.324 0.000 1.060 64 T CB 0.027 69.165 68.868 0.450 0.000 0.983 64 T HN 0.583 nan 8.240 nan 0.000 0.482 65 H N 0.506 119.697 119.070 0.201 0.000 2.690 65 H HA 0.728 5.284 4.556 0.000 0.000 0.368 65 H C -1.171 174.142 175.328 -0.026 0.000 1.150 65 H CA -1.044 55.064 56.048 0.100 0.000 1.174 65 H CB 2.250 32.151 29.762 0.232 0.000 1.684 65 H HN 0.398 nan 8.280 nan 0.000 0.538 66 A N 2.942 125.672 122.820 -0.150 0.000 2.374 66 A HA 0.631 4.951 4.320 0.000 0.000 0.305 66 A C -1.615 175.773 177.584 -0.328 0.000 1.053 66 A CA -0.570 51.394 52.037 -0.123 0.000 0.726 66 A CB 0.715 19.678 19.000 -0.061 0.000 1.229 66 A HN 0.496 nan 8.150 nan 0.000 0.431 67 F N 0.947 121.024 119.950 0.212 0.000 2.507 67 F HA 0.442 4.969 4.527 0.000 0.000 0.328 67 F C 0.295 176.109 175.800 0.023 0.000 1.136 67 F CA -0.148 57.927 58.000 0.124 0.000 0.930 67 F CB 2.322 41.534 39.000 0.353 0.000 1.166 67 F HN 0.572 nan 8.300 nan 0.000 0.436 68 E N 2.082 122.258 120.200 -0.039 0.000 2.145 68 E HA 0.513 4.863 4.350 0.000 0.000 0.270 68 E C -1.068 175.520 176.600 -0.019 0.000 0.906 68 E CA -0.655 55.728 56.400 -0.029 0.000 0.761 68 E CB 1.999 31.637 29.700 -0.104 0.000 1.116 68 E HN 0.424 nan 8.360 nan 0.000 0.408 69 S N 1.732 117.499 115.700 0.112 0.000 2.473 69 S HA 0.434 4.904 4.470 0.000 0.000 0.307 69 S C -0.422 174.047 174.600 -0.218 0.000 1.094 69 S CA -0.671 57.532 58.200 0.006 0.000 1.070 69 S CB 1.795 65.046 63.200 0.086 0.000 1.019 69 S HN 0.330 nan 8.310 nan 0.000 0.480 70 T N 3.523 117.795 114.554 -0.470 0.000 2.823 70 T HA 0.682 5.032 4.350 0.000 0.000 0.279 70 T C -0.905 173.303 174.700 -0.820 0.000 0.998 70 T CA -0.246 61.598 62.100 -0.426 0.000 0.994 70 T CB 0.312 69.037 68.868 -0.239 0.000 0.960 70 T HN 0.368 nan 8.240 nan 0.000 0.448 71 F N 0.343 120.221 119.950 -0.119 0.000 2.611 71 F HA 0.433 4.960 4.527 0.000 0.000 0.324 71 F C 1.440 177.203 175.800 -0.061 0.000 1.061 71 F CA -1.043 56.897 58.000 -0.101 0.000 0.954 71 F CB 1.582 40.502 39.000 -0.133 0.000 1.301 71 F HN 0.556 nan 8.300 nan 0.000 0.482 72 E N 0.063 120.347 120.200 0.141 0.000 2.474 72 E HA 0.127 4.477 4.350 0.000 0.000 0.194 72 E C -0.317 176.363 176.600 0.132 0.000 1.041 72 E CA 0.273 56.734 56.400 0.103 0.000 0.874 72 E CB 0.442 30.186 29.700 0.074 0.000 0.914 72 E HN 0.537 nan 8.360 nan 0.000 0.498 73 S N -1.368 114.408 115.700 0.126 0.000 2.595 73 S HA 0.270 4.740 4.470 0.000 0.000 0.270 73 S C 0.105 174.699 174.600 -0.010 0.000 1.145 73 S CA -0.956 57.306 58.200 0.103 0.000 0.825 73 S CB 1.550 64.808 63.200 0.097 0.000 1.107 73 S HN -0.115 nan 8.310 nan 0.000 0.461 74 K N 1.046 121.421 120.400 -0.042 0.000 2.097 74 K HA -0.086 4.234 4.320 0.000 0.000 0.206 74 K C 2.367 178.914 176.600 -0.089 0.000 1.049 74 K CA 1.785 58.001 56.287 -0.119 0.000 0.933 74 K CB -0.385 32.072 32.500 -0.072 0.000 0.717 74 K HN 0.746 nan 8.250 nan 0.000 0.442 75 S N 0.288 115.972 115.700 -0.027 0.000 2.402 75 S HA -0.078 4.392 4.470 0.000 0.000 0.229 75 S C 2.229 176.804 174.600 -0.043 0.000 1.021 75 S CA 1.023 59.206 58.200 -0.027 0.000 0.974 75 S CB -0.609 62.594 63.200 0.006 0.000 0.800 75 S HN 0.360 nan 8.310 nan 0.000 0.484 76 G N 2.029 110.816 108.800 -0.021 0.000 2.421 76 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 76 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 76 G C 1.363 176.125 174.900 -0.230 0.000 1.171 76 G CA 1.009 46.114 45.100 0.008 0.000 0.775 76 G HN 0.486 nan 8.290 nan 0.000 0.543 77 L N 0.414 121.322 121.223 -0.524 0.000 2.042 77 L HA -0.054 4.286 4.340 0.000 0.000 0.210 77 L C 2.714 179.316 176.870 -0.447 0.000 1.076 77 L CA 2.443 56.702 54.840 -0.967 0.000 0.749 77 L CB -0.711 40.919 42.059 -0.714 0.000 0.893 77 L HN 0.299 nan 8.230 nan 0.000 0.432 78 Q N -0.069 119.586 119.800 -0.242 0.000 2.079 78 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 78 Q C 2.239 178.181 176.000 -0.098 0.000 0.974 78 Q CA 2.031 57.752 55.803 -0.138 0.000 0.840 78 Q CB -0.266 28.419 28.738 -0.088 0.000 0.898 78 Q HN 0.674 nan 8.270 nan 0.000 0.430 79 E N -1.326 118.829 120.200 -0.075 0.000 2.085 79 E HA -0.259 4.091 4.350 0.000 0.000 0.194 79 E C 1.770 178.367 176.600 -0.005 0.000 0.994 79 E CA 1.310 57.694 56.400 -0.026 0.000 0.801 79 E CB -0.338 29.367 29.700 0.008 0.000 0.743 79 E HN 0.564 nan 8.360 nan 0.000 0.453 80 Y N 0.969 121.171 120.300 -0.164 0.000 2.128 80 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 80 Y C 1.900 177.714 175.900 -0.143 0.000 1.154 80 Y CA 1.766 59.784 58.100 -0.136 0.000 1.149 80 Y CB -0.232 38.090 38.460 -0.231 0.000 0.976 80 Y HN 0.031 nan 8.280 nan 0.000 0.505 81 L N -0.118 121.007 121.223 -0.164 0.000 2.141 81 L HA -0.186 4.154 4.340 0.000 0.000 0.209 81 L C 1.348 178.115 176.870 -0.172 0.000 1.094 81 L CA 1.388 56.106 54.840 -0.204 0.000 0.763 81 L CB -0.422 41.572 42.059 -0.108 0.000 0.908 81 L HN 0.206 nan 8.230 nan 0.000 0.437 82 D N -0.630 119.696 120.400 -0.124 0.000 2.339 82 D HA 0.010 4.650 4.640 0.000 0.000 0.217 82 D C 1.038 177.284 176.300 -0.091 0.000 1.050 82 D CA 0.214 54.161 54.000 -0.089 0.000 0.856 82 D CB 0.146 40.911 40.800 -0.059 0.000 0.922 82 D HN 0.234 nan 8.370 nan 0.000 0.518 83 S N -0.272 115.353 115.700 -0.126 0.000 2.580 83 S HA 0.428 4.898 4.470 0.000 0.000 0.274 83 S C 1.406 175.950 174.600 -0.093 0.000 1.329 83 S CA -0.259 57.882 58.200 -0.098 0.000 1.036 83 S CB 2.123 65.262 63.200 -0.102 0.000 0.919 83 S HN 0.055 nan 8.310 nan 0.000 0.515 84 A N 2.851 125.637 122.820 -0.057 0.000 1.969 84 A HA 0.222 4.542 4.320 0.000 0.000 0.218 84 A C 2.335 179.895 177.584 -0.041 0.000 1.169 84 A CA 1.438 53.449 52.037 -0.044 0.000 0.635 84 A CB -1.474 17.509 19.000 -0.028 0.000 0.810 84 A HN 1.326 nan 8.150 nan 0.000 0.445 85 A N -0.412 122.381 122.820 -0.044 0.000 1.898 85 A HA -0.007 4.313 4.320 0.000 0.000 0.216 85 A C 2.097 179.655 177.584 -0.042 0.000 1.181 85 A CA 1.652 53.669 52.037 -0.034 0.000 0.620 85 A CB -0.595 18.386 19.000 -0.032 0.000 0.819 85 A HN 0.614 nan 8.150 nan 0.000 0.442 86 L N -0.124 121.024 121.223 -0.125 0.000 2.046 86 L HA -0.079 4.261 4.340 0.000 0.000 0.208 86 L C 2.678 179.514 176.870 -0.056 0.000 1.077 86 L CA 2.204 56.946 54.840 -0.163 0.000 0.747 86 L CB -0.822 40.967 42.059 -0.451 0.000 0.896 86 L HN 0.348 nan 8.230 nan 0.000 0.432 87 A N -0.618 122.159 122.820 -0.072 0.000 1.902 87 A HA -0.110 4.210 4.320 0.000 0.000 0.217 87 A C 2.451 180.021 177.584 -0.023 0.000 1.181 87 A CA 1.815 53.821 52.037 -0.051 0.000 0.623 87 A CB -1.139 17.829 19.000 -0.052 0.000 0.818 87 A HN 0.571 nan 8.150 nan 0.000 0.443 88 A N -1.117 121.703 122.820 0.001 0.000 1.902 88 A HA -0.061 4.259 4.320 0.000 0.000 0.217 88 A C 2.094 179.712 177.584 0.057 0.000 1.181 88 A CA 1.567 53.617 52.037 0.022 0.000 0.623 88 A CB -0.728 18.289 19.000 0.028 0.000 0.818 88 A HN 0.728 nan 8.150 nan 0.000 0.443 89 F N 0.850 120.760 119.950 -0.068 0.000 2.102 89 F HA -0.046 4.481 4.527 0.000 0.000 0.298 89 F C 2.520 178.291 175.800 -0.047 0.000 1.105 89 F CA 1.501 59.456 58.000 -0.075 0.000 1.239 89 F CB -0.278 38.617 39.000 -0.175 0.000 0.991 89 F HN 0.251 nan 8.300 nan 0.000 0.474 90 A N 0.037 122.732 122.820 -0.209 0.000 1.940 90 A HA -0.261 4.059 4.320 0.000 0.000 0.219 90 A C 2.157 179.612 177.584 -0.215 0.000 1.176 90 A CA 1.815 53.700 52.037 -0.254 0.000 0.631 90 A CB -1.131 17.812 19.000 -0.094 0.000 0.814 90 A HN 0.612 nan 8.150 nan 0.000 0.446 91 E N -0.838 119.282 120.200 -0.133 0.000 2.114 91 E HA -0.215 4.135 4.350 0.000 0.000 0.199 91 E C 1.924 178.461 176.600 -0.105 0.000 1.008 91 E CA 1.410 57.753 56.400 -0.096 0.000 0.810 91 E CB -0.340 29.330 29.700 -0.050 0.000 0.739 91 E HN 0.568 nan 8.360 nan 0.000 0.456 92 G N -0.762 107.976 108.800 -0.103 0.000 2.545 92 G HA2 -0.152 3.808 3.960 0.000 0.000 0.212 92 G HA3 -0.152 3.808 3.960 0.000 0.000 0.212 92 G C 1.251 175.999 174.900 -0.253 0.000 1.144 92 G CA 0.028 45.113 45.100 -0.024 0.000 0.813 92 G HN 0.324 nan 8.290 nan 0.000 0.531 93 F N 0.948 120.467 119.950 -0.718 0.000 2.149 93 F HA 0.187 4.714 4.527 0.000 0.000 0.294 93 F C 2.400 177.816 175.800 -0.641 0.000 1.095 93 F CA 0.683 58.044 58.000 -1.065 0.000 1.276 93 F CB 0.102 38.204 39.000 -1.497 0.000 1.023 93 F HN -0.026 nan 8.300 nan 0.000 0.480 94 L N 0.546 121.481 121.223 -0.479 0.000 2.083 94 L HA -0.147 4.194 4.340 0.000 0.000 0.209 94 L C -0.738 175.909 176.870 -0.371 0.000 1.083 94 L CA 1.032 55.618 54.840 -0.423 0.000 0.752 94 L CB -2.094 39.827 42.059 -0.229 0.000 0.899 94 L HN 0.117 nan 8.230 nan 0.000 0.433 95 P HA -0.143 nan 4.420 nan 0.000 0.225 95 P C 1.464 178.634 177.300 -0.216 0.000 1.148 95 P CA 1.372 64.348 63.100 -0.206 0.000 0.779 95 P CB -0.212 31.402 31.700 -0.142 0.000 0.780 96 T N -4.149 110.212 114.554 -0.322 0.000 3.113 96 T HA 0.092 4.442 4.350 0.000 0.000 0.256 96 T C 0.601 175.179 174.700 -0.203 0.000 1.131 96 T CA 0.138 62.110 62.100 -0.213 0.000 1.074 96 T CB -0.677 68.073 68.868 -0.196 0.000 0.944 96 T HN -0.037 nan 8.240 nan 0.000 0.516 97 L N 2.502 123.507 121.223 -0.364 0.000 2.292 97 L HA 0.426 4.766 4.340 0.000 0.000 0.284 97 L C 1.544 178.275 176.870 -0.232 0.000 1.065 97 L CA -0.613 53.992 54.840 -0.392 0.000 0.806 97 L CB 1.500 43.271 42.059 -0.480 0.000 1.175 97 L HN 0.226 nan 8.230 nan 0.000 0.431 98 S N 1.336 116.919 115.700 -0.196 0.000 2.486 98 S HA 0.107 4.577 4.470 0.000 0.000 0.220 98 S C 0.507 175.012 174.600 -0.157 0.000 1.011 98 S CA -0.150 57.964 58.200 -0.143 0.000 0.921 98 S CB 0.222 63.357 63.200 -0.109 0.000 0.785 98 S HN 0.738 nan 8.310 nan 0.000 0.517 99 Q N 0.200 119.884 119.800 -0.192 0.000 2.389 99 Q HA 0.650 4.990 4.340 0.000 0.000 0.277 99 Q C -1.223 174.780 176.000 0.004 0.000 1.082 99 Q CA -0.720 54.991 55.803 -0.153 0.000 0.810 99 Q CB 2.528 30.994 28.738 -0.453 0.000 1.374 99 Q HN 0.346 nan 8.270 nan 0.000 0.422 100 R N 1.993 122.588 120.500 0.159 0.000 2.508 100 R HA 0.582 4.922 4.340 0.000 0.000 0.283 100 R C -2.277 174.138 176.300 0.191 0.000 1.120 100 R CA -0.414 55.779 56.100 0.156 0.000 0.958 100 R CB 1.213 31.522 30.300 0.015 0.000 1.215 100 R HN 0.742 nan 8.270 nan 0.000 0.427 101 L N 5.073 126.362 121.223 0.110 0.000 2.410 101 L HA 0.707 5.047 4.340 0.000 0.000 0.270 101 L C -1.659 175.197 176.870 -0.022 0.000 0.983 101 L CA -0.838 53.987 54.840 -0.025 0.000 0.822 101 L CB 2.199 44.084 42.059 -0.289 0.000 1.285 101 L HN 0.475 nan 8.230 nan 0.000 0.409 102 V N 6.098 126.016 119.914 0.007 0.000 2.588 102 V HA 0.567 4.687 4.120 0.000 0.000 0.304 102 V C -0.576 175.535 176.094 0.028 0.000 1.042 102 V CA -0.499 61.804 62.300 0.005 0.000 0.877 102 V CB 1.958 33.813 31.823 0.054 0.000 0.996 102 V HN 0.680 nan 8.190 nan 0.000 0.425 103 I N 3.092 123.690 120.570 0.047 0.000 2.607 103 I HA 0.560 4.730 4.170 0.000 0.000 0.290 103 I C -1.560 174.699 176.117 0.237 0.000 1.129 103 I CA -0.275 61.106 61.300 0.135 0.000 1.042 103 I CB 2.155 40.217 38.000 0.104 0.000 1.242 103 I HN 0.604 nan 8.210 nan 0.000 0.421 104 D N 7.420 127.952 120.400 0.220 0.000 2.252 104 D HA 0.568 5.208 4.640 0.000 0.000 0.245 104 D C -1.575 174.840 176.300 0.192 0.000 1.009 104 D CA 0.203 54.268 54.000 0.107 0.000 0.870 104 D CB 1.962 42.790 40.800 0.046 0.000 1.251 104 D HN 0.481 nan 8.370 nan 0.000 0.460 105 Y N -1.992 118.253 120.300 -0.091 0.000 2.565 105 Y HA 0.454 5.005 4.550 0.000 0.000 0.330 105 Y C -1.091 174.681 175.900 -0.214 0.000 1.150 105 Y CA -1.516 56.509 58.100 -0.125 0.000 1.055 105 Y CB 0.332 38.770 38.460 -0.038 0.000 1.337 105 Y HN 0.120 nan 8.280 nan 0.000 0.457 106 F N 2.307 122.163 119.950 -0.157 0.000 2.496 106 F HA 0.271 4.798 4.527 0.000 0.000 0.344 106 F C 0.519 176.132 175.800 -0.312 0.000 1.155 106 F CA -0.192 57.577 58.000 -0.386 0.000 1.302 106 F CB 0.617 39.103 39.000 -0.856 0.000 1.159 106 F HN 0.404 nan 8.300 nan 0.000 0.595 107 L N 4.596 125.827 121.223 0.013 0.000 2.352 107 L HA 0.205 4.545 4.340 0.000 0.000 0.272 107 L C -0.592 176.328 176.870 0.084 0.000 1.109 107 L CA -0.469 54.414 54.840 0.072 0.000 0.952 107 L CB -0.634 41.463 42.059 0.064 0.000 1.314 107 L HN 0.517 nan 8.230 nan 0.000 0.427 108 Y N 0.000 120.401 120.300 0.168 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.155 58.100 0.091 0.000 1.940 108 Y CB 0.000 38.509 38.460 0.081 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758