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 3hsa_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFLDALXGNA SEVDLGXLAA ELSPILGDNE ELQLAYXXVR DLFVFTSXRL DATA SEQUENCE ILIDXQGVTG XXVSYHSIPY XAIVHFQVET AGTFDXDAEL XLWISGQHEP DATA SEQUENCE LVXELXRGTD VVGIQXTIAR YALG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.821 174.900 -0.131 0.000 0.946 2 G CA 0.000 44.997 45.100 -0.172 0.000 0.502 3 F N -0.170 119.782 119.950 0.002 0.000 2.154 3 F HA 0.013 4.539 4.527 -0.000 0.000 0.301 3 F C 2.400 178.202 175.800 0.004 0.000 1.087 3 F CA 1.181 59.183 58.000 0.003 0.000 1.274 3 F CB 0.109 39.110 39.000 0.002 0.000 1.009 3 F HN 0.199 nan 8.300 nan 0.000 0.485 4 L N -0.730 120.606 121.223 0.189 0.000 2.693 4 L HA 0.066 4.406 4.340 -0.000 0.000 0.235 4 L C 1.204 178.114 176.870 0.067 0.000 1.127 4 L CA 0.490 55.398 54.840 0.113 0.000 0.914 4 L CB -0.732 41.387 42.059 0.099 0.000 1.193 4 L HN 0.047 nan 8.230 nan 0.000 0.502 5 D N 1.121 121.549 120.400 0.047 0.000 2.123 5 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 5 D C 2.198 178.511 176.300 0.022 0.000 0.992 5 D CA 1.490 55.505 54.000 0.024 0.000 0.833 5 D CB 0.304 41.105 40.800 0.001 0.000 0.954 5 D HN 0.243 nan 8.370 nan 0.000 0.455 6 A N 0.780 123.613 122.820 0.023 0.000 1.858 6 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 6 A C 1.349 178.948 177.584 0.024 0.000 1.190 6 A CA 0.458 52.506 52.037 0.018 0.000 0.617 6 A CB -0.754 18.258 19.000 0.019 0.000 0.827 6 A HN 0.255 nan 8.150 nan 0.000 0.443 10 N N 1.310 120.014 118.700 0.006 0.000 2.223 10 N HA 0.082 4.822 4.740 -0.000 0.000 0.185 10 N C 2.424 177.943 175.510 0.015 0.000 1.016 10 N CA 1.155 54.208 53.050 0.006 0.000 0.863 10 N CB -0.011 38.482 38.487 0.011 0.000 0.983 10 N HN 0.399 nan 8.380 nan 0.000 0.429 11 A N 0.577 123.413 122.820 0.027 0.000 1.972 11 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 11 A C 1.880 179.493 177.584 0.048 0.000 1.169 11 A CA 1.608 53.667 52.037 0.037 0.000 0.635 11 A CB -0.257 18.769 19.000 0.044 0.000 0.810 11 A HN 0.370 nan 8.150 nan 0.000 0.446 12 S N -0.907 114.825 115.700 0.053 0.000 2.602 12 S HA 0.251 4.721 4.470 -0.000 0.000 0.240 12 S C 0.187 174.800 174.600 0.022 0.000 0.992 12 S CA -0.268 57.978 58.200 0.077 0.000 0.971 12 S CB -0.103 63.194 63.200 0.161 0.000 0.855 12 S HN 0.625 nan 8.310 nan 0.000 0.481 13 E N 1.486 121.681 120.200 -0.009 0.000 2.373 13 E HA 0.379 4.729 4.350 -0.000 0.000 0.267 13 E C -1.163 175.429 176.600 -0.012 0.000 1.032 13 E CA -0.261 56.116 56.400 -0.039 0.000 0.889 13 E CB 0.790 30.472 29.700 -0.030 0.000 0.984 13 E HN 0.146 nan 8.360 nan 0.000 0.425 14 V N 3.886 123.788 119.914 -0.019 0.000 2.789 14 V HA 0.085 4.205 4.120 -0.000 0.000 0.311 14 V C -0.417 175.678 176.094 0.001 0.000 1.073 14 V CA -0.976 61.327 62.300 0.005 0.000 0.921 14 V CB 1.911 33.749 31.823 0.025 0.000 1.009 14 V HN 0.772 nan 8.190 nan 0.000 0.426 15 D N 3.225 123.630 120.400 0.008 0.000 2.349 15 D HA 0.124 4.764 4.640 -0.000 0.000 0.266 15 D C 1.058 177.367 176.300 0.015 0.000 1.293 15 D CA 0.218 54.223 54.000 0.008 0.000 0.926 15 D CB 1.106 41.912 40.800 0.010 0.000 1.090 15 D HN 0.486 nan 8.370 nan 0.000 0.502 16 L N 3.159 124.391 121.223 0.014 0.000 2.201 16 L HA -0.011 4.328 4.340 -0.000 0.000 0.212 16 L C 1.782 178.666 176.870 0.023 0.000 1.105 16 L CA 0.560 55.414 54.840 0.024 0.000 0.775 16 L CB -0.471 41.604 42.059 0.027 0.000 0.913 16 L HN 0.367 nan 8.230 nan 0.000 0.440 20 A N 0.481 123.316 122.820 0.026 0.000 1.902 20 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 20 A C 2.254 179.846 177.584 0.013 0.000 1.181 20 A CA 2.405 54.455 52.037 0.021 0.000 0.623 20 A CB -0.897 18.117 19.000 0.022 0.000 0.818 20 A HN 0.622 nan 8.150 nan 0.000 0.443 21 A N -0.167 122.660 122.820 0.012 0.000 1.908 21 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 21 A C 1.959 179.545 177.584 0.004 0.000 1.181 21 A CA 1.687 53.728 52.037 0.007 0.000 0.627 21 A CB -0.475 18.530 19.000 0.008 0.000 0.818 21 A HN 0.641 nan 8.150 nan 0.000 0.445 22 E N -0.439 119.768 120.200 0.010 0.000 2.112 22 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 22 E C 1.792 178.389 176.600 -0.005 0.000 0.979 22 E CA 0.698 57.103 56.400 0.008 0.000 0.814 22 E CB -0.169 29.546 29.700 0.025 0.000 0.762 22 E HN 0.610 nan 8.360 nan 0.000 0.460 23 L N 1.346 122.570 121.223 0.001 0.000 2.418 23 L HA -0.054 4.286 4.340 -0.000 0.000 0.218 23 L C 2.610 179.459 176.870 -0.035 0.000 1.125 23 L CA 0.508 55.337 54.840 -0.019 0.000 0.835 23 L CB -0.355 41.710 42.059 0.010 0.000 0.953 23 L HN 0.139 nan 8.230 nan 0.000 0.454 24 S N 0.499 116.187 115.700 -0.020 0.000 2.402 24 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 24 S C -0.378 174.202 174.600 -0.033 0.000 1.030 24 S CA 0.935 59.123 58.200 -0.020 0.000 1.003 24 S CB -1.670 61.524 63.200 -0.009 0.000 0.813 24 S HN 0.260 nan 8.310 nan 0.000 0.477 25 P HA 0.038 nan 4.420 nan 0.000 0.221 25 P C 1.338 178.598 177.300 -0.065 0.000 1.145 25 P CA 0.951 64.019 63.100 -0.052 0.000 0.795 25 P CB -0.278 31.385 31.700 -0.062 0.000 0.775 26 I N -6.180 114.341 120.570 -0.081 0.000 4.025 26 I HA 0.227 4.397 4.170 -0.000 0.000 0.336 26 I C 0.079 176.159 176.117 -0.062 0.000 1.390 26 I CA -0.172 61.075 61.300 -0.088 0.000 1.099 26 I CB -0.086 37.827 38.000 -0.144 0.000 1.049 26 I HN -0.273 nan 8.210 nan 0.000 0.394 27 L N 2.100 123.297 121.223 -0.044 0.000 2.357 27 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 27 L C 1.011 177.869 176.870 -0.020 0.000 1.080 27 L CA -0.705 54.118 54.840 -0.028 0.000 0.803 27 L CB 1.145 43.194 42.059 -0.016 0.000 1.174 27 L HN 0.175 nan 8.230 nan 0.000 0.443 28 G N 0.291 109.082 108.800 -0.014 0.000 2.554 28 G HA2 0.005 3.965 3.960 -0.000 0.000 0.238 28 G HA3 0.005 3.965 3.960 -0.000 0.000 0.238 28 G C 0.439 175.339 174.900 0.000 0.000 1.259 28 G CA -0.406 44.690 45.100 -0.007 0.000 0.843 28 G HN 0.812 nan 8.290 nan 0.000 0.582 29 D N 0.870 121.270 120.400 0.001 0.000 2.219 29 D HA -0.103 4.536 4.640 -0.000 0.000 0.205 29 D C 0.874 177.181 176.300 0.012 0.000 0.970 29 D CA 0.822 54.825 54.000 0.005 0.000 0.851 29 D CB 0.233 41.035 40.800 0.004 0.000 0.943 29 D HN 0.275 nan 8.370 nan 0.000 0.488 30 N N 1.145 119.854 118.700 0.015 0.000 2.378 30 N HA 0.044 4.784 4.740 -0.000 0.000 0.243 30 N C -0.373 175.156 175.510 0.032 0.000 1.137 30 N CA 0.128 53.192 53.050 0.023 0.000 0.862 30 N CB 0.616 39.117 38.487 0.025 0.000 1.116 30 N HN 0.378 nan 8.380 nan 0.000 0.499 31 E N 1.143 121.360 120.200 0.028 0.000 2.222 31 E HA 0.225 4.575 4.350 -0.000 0.000 0.267 31 E C -1.062 175.563 176.600 0.040 0.000 0.884 31 E CA -0.626 55.796 56.400 0.036 0.000 0.764 31 E CB 1.421 31.133 29.700 0.019 0.000 1.169 31 E HN 0.271 nan 8.360 nan 0.000 0.413 32 E N 4.531 124.767 120.200 0.059 0.000 2.288 32 E HA 0.395 4.745 4.350 -0.000 0.000 0.268 32 E C -0.734 175.914 176.600 0.081 0.000 0.885 32 E CA -0.904 55.534 56.400 0.062 0.000 0.767 32 E CB 1.473 31.211 29.700 0.065 0.000 1.220 32 E HN 0.342 nan 8.360 nan 0.000 0.427 33 L N 2.267 123.533 121.223 0.072 0.000 2.380 33 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 33 L C 0.923 177.861 176.870 0.114 0.000 1.138 33 L CA 0.110 55.004 54.840 0.091 0.000 0.832 33 L CB 0.671 42.773 42.059 0.071 0.000 1.124 33 L HN 0.770 nan 8.230 nan 0.000 0.454 34 Q N 2.762 122.661 119.800 0.164 0.000 2.532 34 Q HA 0.400 4.740 4.340 -0.000 0.000 0.247 34 Q C -0.548 175.552 176.000 0.167 0.000 0.872 34 Q CA 0.257 56.168 55.803 0.180 0.000 0.963 34 Q CB 1.209 30.108 28.738 0.269 0.000 1.159 34 Q HN 0.513 nan 8.270 nan 0.000 0.598 35 L N -0.587 120.775 121.223 0.231 0.000 2.469 35 L HA 0.825 5.165 4.340 -0.000 0.000 0.256 35 L C -1.641 175.382 176.870 0.255 0.000 1.006 35 L CA -1.069 53.875 54.840 0.172 0.000 0.832 35 L CB 2.389 44.556 42.059 0.180 0.000 1.421 35 L HN -0.034 nan 8.230 nan 0.000 0.410 36 A N 0.768 123.632 122.820 0.073 0.000 2.520 36 A HA 0.872 5.192 4.320 -0.000 0.000 0.298 36 A C -2.057 175.505 177.584 -0.036 0.000 1.051 36 A CA -0.348 51.791 52.037 0.170 0.000 0.690 36 A CB 1.381 20.450 19.000 0.116 0.000 1.281 36 A HN 0.526 nan 8.150 nan 0.000 0.402 41 R N 0.964 121.487 120.500 0.038 0.000 2.549 41 R HA 0.615 4.955 4.340 -0.000 0.000 0.361 41 R C -0.840 175.441 176.300 -0.031 0.000 0.969 41 R CA 0.105 56.205 56.100 0.000 0.000 1.158 41 R CB 0.397 30.690 30.300 -0.012 0.000 1.456 41 R HN 0.553 nan 8.270 nan 0.000 0.540 42 D N 1.021 121.416 120.400 -0.009 0.000 2.857 42 D HA 0.265 4.905 4.640 -0.000 0.000 0.227 42 D C -1.890 174.389 176.300 -0.035 0.000 1.192 42 D CA -0.629 53.301 54.000 -0.116 0.000 0.857 42 D CB 2.628 43.256 40.800 -0.287 0.000 1.645 42 D HN -0.052 nan 8.370 nan 0.000 0.482 43 L N 2.461 123.616 121.223 -0.114 0.000 2.265 43 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 43 L C -1.683 175.128 176.870 -0.098 0.000 1.033 43 L CA -0.320 54.521 54.840 0.001 0.000 0.814 43 L CB 0.142 42.190 42.059 -0.019 0.000 1.203 43 L HN 0.286 nan 8.230 nan 0.000 0.423 44 F N 5.210 125.165 119.950 0.008 0.000 2.391 44 F HA 0.450 4.977 4.527 -0.000 0.000 0.359 44 F C 0.114 175.865 175.800 -0.081 0.000 1.122 44 F CA -0.508 57.424 58.000 -0.114 0.000 1.120 44 F CB 1.335 40.318 39.000 -0.028 0.000 1.142 44 F HN 0.107 nan 8.300 nan 0.000 0.483 45 V N 5.327 125.180 119.914 -0.101 0.000 2.334 45 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 45 V C -0.470 175.530 176.094 -0.157 0.000 1.016 45 V CA -0.859 61.429 62.300 -0.021 0.000 0.832 45 V CB 0.485 32.298 31.823 -0.016 0.000 0.999 45 V HN 0.413 nan 8.190 nan 0.000 0.439 46 F N 3.736 123.755 119.950 0.116 0.000 2.390 46 F HA 0.455 4.982 4.527 -0.000 0.000 0.361 46 F C 1.163 176.977 175.800 0.023 0.000 1.124 46 F CA -0.253 57.764 58.000 0.030 0.000 1.149 46 F CB 1.296 40.304 39.000 0.013 0.000 1.160 46 F HN 0.566 nan 8.300 nan 0.000 0.501 47 T N -0.280 114.342 114.554 0.113 0.000 2.884 47 T HA 0.546 4.896 4.350 -0.000 0.000 0.277 47 T C 0.589 175.416 174.700 0.211 0.000 0.976 47 T CA -0.687 61.483 62.100 0.116 0.000 0.956 47 T CB 1.124 70.009 68.868 0.029 0.000 1.113 47 T HN 0.529 nan 8.240 nan 0.000 0.554 51 L N 2.017 122.756 121.223 -0.807 0.000 2.281 51 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 51 L C -0.919 175.704 176.870 -0.412 0.000 1.074 51 L CA -0.234 54.275 54.840 -0.551 0.000 0.817 51 L CB 0.829 42.609 42.059 -0.465 0.000 1.168 51 L HN 0.618 nan 8.230 nan 0.000 0.434 52 I N 6.410 126.782 120.570 -0.329 0.000 2.328 52 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 52 I C -0.796 175.167 176.117 -0.257 0.000 1.012 52 I CA -0.694 60.480 61.300 -0.211 0.000 1.195 52 I CB 1.399 39.346 38.000 -0.088 0.000 1.350 52 I HN 0.436 nan 8.210 nan 0.000 0.464 53 L N 8.889 129.940 121.223 -0.288 0.000 2.257 53 L HA 0.539 4.879 4.340 -0.000 0.000 0.290 53 L C -0.438 176.266 176.870 -0.277 0.000 1.044 53 L CA -0.152 54.452 54.840 -0.394 0.000 0.810 53 L CB 0.703 42.479 42.059 -0.471 0.000 1.193 53 L HN 0.375 nan 8.230 nan 0.000 0.425 54 I N 5.523 125.909 120.570 -0.307 0.000 2.389 54 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 54 I C -0.767 175.174 176.117 -0.294 0.000 0.999 54 I CA -0.502 60.602 61.300 -0.326 0.000 1.129 54 I CB 1.627 39.433 38.000 -0.324 0.000 1.288 54 I HN 0.611 nan 8.210 nan 0.000 0.444 58 G N -0.655 108.120 108.800 -0.041 0.000 2.662 58 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 58 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 58 G C 0.347 175.231 174.900 -0.027 0.000 1.271 58 G CA -0.162 44.919 45.100 -0.031 0.000 0.816 58 G HN 1.134 nan 8.290 nan 0.000 0.608 59 V N -2.527 117.373 119.914 -0.022 0.000 2.469 59 V HA 0.034 4.154 4.120 -0.000 0.000 0.251 59 V C 2.118 178.201 176.094 -0.018 0.000 1.064 59 V CA 3.026 65.315 62.300 -0.019 0.000 1.066 59 V CB -0.945 30.869 31.823 -0.016 0.000 0.667 59 V HN 2.096 nan 8.190 nan 0.000 0.461 60 T N -3.005 111.538 114.554 -0.018 0.000 3.200 60 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 60 T C 0.933 175.622 174.700 -0.019 0.000 1.009 60 T CA 0.407 62.497 62.100 -0.016 0.000 0.907 60 T CB -0.246 68.614 68.868 -0.013 0.000 1.120 60 T HN 1.741 nan 8.240 nan 0.000 0.534 65 S N 3.751 119.292 115.700 -0.264 0.000 2.437 65 S HA 0.770 5.240 4.470 -0.000 0.000 0.305 65 S C -1.333 173.067 174.600 -0.334 0.000 1.109 65 S CA -0.305 57.782 58.200 -0.189 0.000 1.099 65 S CB 0.541 63.659 63.200 -0.137 0.000 1.004 65 S HN 0.543 nan 8.310 nan 0.000 0.475 66 Y N 4.176 124.447 120.300 -0.049 0.000 2.587 66 Y HA 0.300 4.850 4.550 -0.000 0.000 0.328 66 Y C 0.436 176.334 175.900 -0.002 0.000 0.980 66 Y CA -0.669 57.406 58.100 -0.041 0.000 1.272 66 Y CB 0.510 38.944 38.460 -0.044 0.000 1.094 66 Y HN 0.737 nan 8.280 nan 0.000 0.503 67 H N 1.995 121.039 119.070 -0.045 0.000 2.597 67 H HA 0.428 4.984 4.556 -0.000 0.000 0.303 67 H C -0.508 174.761 175.328 -0.099 0.000 1.057 67 H CA -0.542 55.461 56.048 -0.075 0.000 1.261 67 H CB 0.743 30.434 29.762 -0.118 0.000 1.397 67 H HN 0.528 nan 8.280 nan 0.000 0.461 68 S N 6.439 122.223 115.700 0.140 0.000 2.430 68 S HA 0.259 4.729 4.470 -0.000 0.000 0.289 68 S C 0.043 174.581 174.600 -0.103 0.000 1.143 68 S CA -0.542 57.635 58.200 -0.038 0.000 1.067 68 S CB 0.198 63.385 63.200 -0.022 0.000 0.964 68 S HN 0.539 nan 8.310 nan 0.000 0.485 69 I N 5.461 125.873 120.570 -0.264 0.000 2.464 69 I HA 0.284 4.454 4.170 -0.000 0.000 0.277 69 I C -2.503 173.428 176.117 -0.311 0.000 1.040 69 I CA -2.421 58.714 61.300 -0.275 0.000 1.153 69 I CB 1.402 39.187 38.000 -0.357 0.000 1.274 69 I HN 0.285 nan 8.210 nan 0.000 0.469 70 P HA -0.026 nan 4.420 nan 0.000 0.265 70 P C -0.589 176.617 177.300 -0.156 0.000 1.187 70 P CA 0.255 63.212 63.100 -0.237 0.000 0.766 70 P CB 0.283 31.932 31.700 -0.085 0.000 0.820 74 I N 1.669 122.336 120.570 0.161 0.000 2.363 74 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 74 I C 1.365 177.636 176.117 0.257 0.000 1.075 74 I CA -0.118 61.305 61.300 0.206 0.000 1.333 74 I CB 1.548 39.680 38.000 0.219 0.000 1.415 74 I HN 0.041 nan 8.210 nan 0.000 0.502 75 V N 5.957 126.045 119.914 0.289 0.000 2.426 75 V HA -0.024 4.096 4.120 -0.000 0.000 0.242 75 V C 0.360 176.692 176.094 0.396 0.000 1.036 75 V CA 0.990 63.475 62.300 0.309 0.000 1.044 75 V CB -0.598 31.417 31.823 0.320 0.000 0.688 75 V HN 0.959 nan 8.190 nan 0.000 0.462 76 H N -1.799 117.431 119.070 0.266 0.000 2.948 76 H HA 0.643 5.199 4.556 -0.000 0.000 0.315 76 H C -1.166 174.493 175.328 0.553 0.000 1.360 76 H CA -1.219 54.959 56.048 0.217 0.000 1.125 76 H CB 1.562 31.271 29.762 -0.089 0.000 1.844 76 H HN 0.081 nan 8.280 nan 0.000 0.529 77 F N -1.223 118.920 119.950 0.321 0.000 2.678 77 F HA 0.575 5.102 4.527 -0.000 0.000 0.308 77 F C -1.719 174.270 175.800 0.314 0.000 1.118 77 F CA -0.865 57.322 58.000 0.313 0.000 0.959 77 F CB 2.265 41.367 39.000 0.169 0.000 1.305 77 F HN 0.842 nan 8.300 nan 0.000 0.443 78 Q N 2.052 122.114 119.800 0.438 0.000 2.345 78 Q HA 0.766 5.106 4.340 -0.000 0.000 0.275 78 Q C -2.402 173.720 176.000 0.204 0.000 1.063 78 Q CA -0.924 55.047 55.803 0.281 0.000 0.819 78 Q CB 3.212 32.170 28.738 0.366 0.000 1.356 78 Q HN 0.817 nan 8.270 nan 0.000 0.418 79 V N 2.712 122.717 119.914 0.151 0.000 2.588 79 V HA 0.540 4.660 4.120 -0.000 0.000 0.304 79 V C -0.911 175.226 176.094 0.072 0.000 1.042 79 V CA -0.586 61.774 62.300 0.100 0.000 0.877 79 V CB 1.867 33.745 31.823 0.091 0.000 0.996 79 V HN 0.845 nan 8.190 nan 0.000 0.425 80 E N 1.823 122.055 120.200 0.053 0.000 2.293 80 E HA 0.468 4.818 4.350 -0.000 0.000 0.270 80 E C -0.733 175.887 176.600 0.033 0.000 0.879 80 E CA -0.626 55.801 56.400 0.045 0.000 0.756 80 E CB 2.008 31.736 29.700 0.047 0.000 1.208 80 E HN 0.664 nan 8.360 nan 0.000 0.428 81 T N 1.969 116.542 114.554 0.031 0.000 2.891 81 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 81 T C -0.279 174.434 174.700 0.022 0.000 1.025 81 T CA 0.717 62.834 62.100 0.028 0.000 1.149 81 T CB 0.426 69.312 68.868 0.030 0.000 1.007 81 T HN 0.501 nan 8.240 nan 0.000 0.528 82 A N 2.377 125.208 122.820 0.019 0.000 2.530 82 A HA 0.989 5.309 4.320 -0.000 0.000 0.288 82 A C 0.268 177.851 177.584 -0.002 0.000 1.172 82 A CA -0.200 51.840 52.037 0.006 0.000 0.733 82 A CB 1.366 20.368 19.000 0.003 0.000 1.320 82 A HN 1.715 nan 8.150 nan 0.000 0.419 83 G N -1.026 107.755 108.800 -0.031 0.000 2.721 83 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 83 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 83 G C 0.404 175.232 174.900 -0.121 0.000 1.236 83 G CA 0.206 45.260 45.100 -0.075 0.000 0.786 83 G HN 1.461 nan 8.290 nan 0.000 0.616 84 T N 1.309 115.700 114.554 -0.272 0.000 2.737 84 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 84 T C 1.910 176.492 174.700 -0.198 0.000 1.040 84 T CA 2.532 64.435 62.100 -0.328 0.000 1.142 84 T CB -0.221 68.292 68.868 -0.591 0.000 0.861 84 T HN 0.478 nan 8.240 nan 0.000 0.456 85 F N 1.092 121.047 119.950 0.009 0.000 2.797 85 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 85 F C 0.907 176.713 175.800 0.010 0.000 1.130 85 F CA -0.996 57.010 58.000 0.009 0.000 1.387 85 F CB -0.830 38.175 39.000 0.008 0.000 1.107 85 F HN -0.012 nan 8.300 nan 0.000 0.577 89 A N -0.096 122.737 122.820 0.021 0.000 2.515 89 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 89 A C -1.389 176.203 177.584 0.014 0.000 1.094 89 A CA -0.484 51.564 52.037 0.017 0.000 0.718 89 A CB 2.218 21.226 19.000 0.013 0.000 1.307 89 A HN 0.434 nan 8.150 nan 0.000 0.408 90 E N 1.024 121.233 120.200 0.014 0.000 2.191 90 E HA 0.535 4.885 4.350 -0.000 0.000 0.263 90 E C -1.443 175.164 176.600 0.011 0.000 0.881 90 E CA -0.573 55.832 56.400 0.009 0.000 0.757 90 E CB 1.378 31.079 29.700 0.001 0.000 1.147 90 E HN 0.641 nan 8.360 nan 0.000 0.414 94 W N 5.341 126.561 121.300 -0.133 0.000 2.332 94 W HA 0.508 5.168 4.660 0.000 0.000 0.306 94 W C -0.240 176.265 176.519 -0.024 0.000 1.149 94 W CA -0.477 56.777 57.345 -0.153 0.000 1.271 94 W CB 1.419 30.620 29.460 -0.432 0.000 1.243 94 W HN 0.276 nan 8.180 nan 0.000 0.459 95 I N 2.598 123.272 120.570 0.173 0.000 2.385 95 I HA 0.026 4.196 4.170 -0.000 0.000 0.294 95 I C 1.052 177.267 176.117 0.163 0.000 0.988 95 I CA -0.367 61.015 61.300 0.136 0.000 1.265 95 I CB 1.423 39.471 38.000 0.080 0.000 1.388 95 I HN 0.206 nan 8.210 nan 0.000 0.480 96 S N 4.396 120.183 115.700 0.145 0.000 2.626 96 S HA 0.161 4.631 4.470 -0.000 0.000 0.303 96 S C 1.180 175.849 174.600 0.116 0.000 1.256 96 S CA 0.998 59.276 58.200 0.130 0.000 1.069 96 S CB -0.224 63.039 63.200 0.105 0.000 0.807 96 S HN 1.109 nan 8.310 nan 0.000 0.500 97 G N 3.759 112.631 108.800 0.119 0.000 2.217 97 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.246 97 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.246 97 G C -0.177 174.799 174.900 0.127 0.000 0.990 97 G CA 0.139 45.304 45.100 0.107 0.000 0.627 97 G HN 0.721 nan 8.290 nan 0.000 0.522 98 Q N -0.083 119.810 119.800 0.155 0.000 2.333 98 Q HA 0.382 4.722 4.340 -0.000 0.000 0.265 98 Q C 0.614 176.765 176.000 0.250 0.000 0.989 98 Q CA -0.780 55.126 55.803 0.171 0.000 0.842 98 Q CB 1.495 30.313 28.738 0.133 0.000 1.262 98 Q HN 0.502 nan 8.270 nan 0.000 0.451 99 H N 1.666 120.837 119.070 0.169 0.000 2.462 99 H HA 0.026 4.582 4.556 -0.000 0.000 0.292 99 H C -0.480 175.031 175.328 0.305 0.000 1.049 99 H CA 0.927 57.106 56.048 0.219 0.000 1.334 99 H CB 1.054 30.900 29.762 0.141 0.000 1.404 99 H HN 0.428 nan 8.280 nan 0.000 0.544 100 E N 2.001 122.374 120.200 0.289 0.000 2.231 100 E HA 0.263 4.613 4.350 -0.000 0.000 0.277 100 E C -2.209 174.345 176.600 -0.077 0.000 0.999 100 E CA -2.425 54.068 56.400 0.155 0.000 0.827 100 E CB 1.468 31.233 29.700 0.108 0.000 1.101 100 E HN 0.353 nan 8.360 nan 0.000 0.393 101 P HA 0.218 nan 4.420 nan 0.000 0.277 101 P C -0.103 176.965 177.300 -0.386 0.000 1.240 101 P CA -0.435 62.191 63.100 -0.790 0.000 0.798 101 P CB 0.955 31.791 31.700 -1.440 0.000 0.979 102 L N 1.929 122.966 121.223 -0.310 0.000 2.410 102 L HA 0.194 4.534 4.340 -0.000 0.000 0.273 102 L C 0.605 177.350 176.870 -0.208 0.000 1.144 102 L CA -0.203 54.528 54.840 -0.182 0.000 0.863 102 L CB 0.612 42.597 42.059 -0.123 0.000 1.140 102 L HN 0.157 nan 8.230 nan 0.000 0.463 109 G N 1.037 109.864 108.800 0.044 0.000 2.307 109 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.210 109 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.210 109 G C 0.015 174.945 174.900 0.049 0.000 1.005 109 G CA 0.177 45.303 45.100 0.044 0.000 0.634 109 G HN 0.881 nan 8.290 nan 0.000 0.496 110 T N -1.582 113.004 114.554 0.055 0.000 2.910 110 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 110 T C -0.346 174.398 174.700 0.073 0.000 0.989 110 T CA 0.269 62.410 62.100 0.070 0.000 0.968 110 T CB 2.049 70.967 68.868 0.083 0.000 1.135 110 T HN -0.030 nan 8.240 nan 0.000 0.562 111 D N 0.713 121.181 120.400 0.114 0.000 2.600 111 D HA 0.202 4.842 4.640 -0.000 0.000 0.226 111 D C 1.194 177.537 176.300 0.072 0.000 1.119 111 D CA -0.257 53.819 54.000 0.127 0.000 1.051 111 D CB -0.582 40.349 40.800 0.219 0.000 1.106 111 D HN 0.373 nan 8.370 nan 0.000 0.491 112 V N 1.894 121.819 119.914 0.018 0.000 2.379 112 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 112 V C 2.483 178.543 176.094 -0.056 0.000 1.044 112 V CA 0.779 63.056 62.300 -0.038 0.000 1.036 112 V CB -0.123 31.693 31.823 -0.012 0.000 0.664 112 V HN 0.338 nan 8.190 nan 0.000 0.453 113 V N 0.998 120.901 119.914 -0.017 0.000 2.427 113 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 113 V C 2.608 178.680 176.094 -0.036 0.000 1.051 113 V CA 2.162 64.451 62.300 -0.019 0.000 1.048 113 V CB -1.164 30.660 31.823 0.002 0.000 0.666 113 V HN 0.611 nan 8.190 nan 0.000 0.456 114 G N -0.698 108.100 108.800 -0.003 0.000 2.418 114 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 114 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 114 G C 1.655 176.485 174.900 -0.115 0.000 1.158 114 G CA 0.953 46.071 45.100 0.029 0.000 0.771 114 G HN 0.480 nan 8.290 nan 0.000 0.545 115 I N 0.126 120.486 120.570 -0.350 0.000 2.394 115 I HA -0.017 4.153 4.170 -0.000 0.000 0.251 115 I C 1.711 177.544 176.117 -0.473 0.000 1.136 115 I CA 0.385 61.198 61.300 -0.812 0.000 1.425 115 I CB -0.051 37.296 38.000 -1.087 0.000 1.079 115 I HN 0.246 nan 8.210 nan 0.000 0.425 119 I N 2.402 122.763 120.570 -0.348 0.000 2.179 119 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 119 I C 2.928 178.874 176.117 -0.286 0.000 1.088 119 I CA 1.684 62.807 61.300 -0.296 0.000 1.357 119 I CB -0.334 37.357 38.000 -0.514 0.000 1.051 119 I HN 0.369 nan 8.210 nan 0.000 0.409 120 A N 0.740 123.449 122.820 -0.185 0.000 1.883 120 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 120 A C 2.435 179.994 177.584 -0.042 0.000 1.186 120 A CA 2.035 54.098 52.037 0.042 0.000 0.624 120 A CB -0.733 18.339 19.000 0.119 0.000 0.822 120 A HN 0.363 nan 8.150 nan 0.000 0.444 121 R N -2.017 118.387 120.500 -0.159 0.000 2.083 121 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 121 R C 1.917 178.014 176.300 -0.338 0.000 1.137 121 R CA 2.146 58.082 56.100 -0.274 0.000 0.951 121 R CB -0.387 29.656 30.300 -0.429 0.000 0.851 121 R HN 0.603 nan 8.270 nan 0.000 0.434 122 Y N -0.711 119.411 120.300 -0.296 0.000 2.314 122 Y HA 0.113 4.663 4.550 -0.000 0.000 0.294 122 Y C 2.259 178.001 175.900 -0.263 0.000 1.119 122 Y CA 0.981 58.797 58.100 -0.473 0.000 1.179 122 Y CB -0.119 37.731 38.460 -1.017 0.000 1.025 122 Y HN 0.210 nan 8.280 nan 0.000 0.541 123 A N -0.473 122.375 122.820 0.047 0.000 1.970 123 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 123 A C 1.872 179.545 177.584 0.149 0.000 1.170 123 A CA 1.106 53.233 52.037 0.150 0.000 0.645 123 A CB -0.721 18.383 19.000 0.174 0.000 0.816 123 A HN 0.435 nan 8.150 nan 0.000 0.447 124 L N -1.764 119.524 121.223 0.108 0.000 2.554 124 L HA 0.397 4.737 4.340 -0.000 0.000 0.225 124 L C 1.110 178.002 176.870 0.037 0.000 1.104 124 L CA 0.364 55.258 54.840 0.090 0.000 0.866 124 L CB 0.051 42.166 42.059 0.093 0.000 1.047 124 L HN 0.471 nan 8.230 nan 0.000 0.468 125 G N 0.000 108.799 108.800 -0.002 0.000 5.446 125 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 125 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 125 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925