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 3l7p_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMKKIEAIIR SDKLEDLKAA LVQSGFIKGM TISQVLGFGN XXXXXXXXXX DATA SEQUENCE XXXTPTLLAK VKVEIVAHDA AVEEMITTIS QAVKTGEXGD GKIFVSPVDE DATA SEQUENCE IVRIR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.618 174.600 0.030 0.000 1.055 0 S CA 0.000 58.223 58.200 0.038 0.000 1.107 0 S CB 0.000 63.218 63.200 0.030 0.000 0.593 1 M N 3.080 122.679 119.600 -0.002 0.000 2.436 1 M HA 0.653 5.133 4.480 0.000 0.000 0.331 1 M C -0.865 175.426 176.300 -0.015 0.000 1.135 1 M CA -0.347 54.932 55.300 -0.035 0.000 0.987 1 M CB 1.596 34.159 32.600 -0.061 0.000 1.687 1 M HN 0.471 nan 8.290 nan 0.000 0.445 2 K N 1.876 122.267 120.400 -0.015 0.000 2.385 2 K HA 0.472 4.792 4.320 0.000 0.000 0.248 2 K C -1.158 175.439 176.600 -0.006 0.000 0.955 2 K CA -0.843 55.443 56.287 -0.003 0.000 0.816 2 K CB 2.238 34.742 32.500 0.007 0.000 1.250 2 K HN 0.586 nan 8.250 nan 0.000 0.434 3 K N 2.717 123.121 120.400 0.007 0.000 2.211 3 K HA 0.390 4.710 4.320 0.000 0.000 0.275 3 K C -0.697 175.918 176.600 0.024 0.000 1.024 3 K CA -0.394 55.902 56.287 0.014 0.000 0.887 3 K CB 0.552 33.067 32.500 0.026 0.000 1.084 3 K HN 0.522 nan 8.250 nan 0.000 0.463 4 I N 4.628 125.202 120.570 0.006 0.000 2.330 4 I HA 0.201 4.371 4.170 0.000 0.000 0.289 4 I C -0.359 175.755 176.117 -0.005 0.000 1.001 4 I CA -0.654 60.642 61.300 -0.007 0.000 1.193 4 I CB 1.541 39.511 38.000 -0.050 0.000 1.345 4 I HN 0.634 nan 8.210 nan 0.000 0.461 5 E N 5.332 125.545 120.200 0.021 0.000 2.195 5 E HA 0.794 5.144 4.350 0.000 0.000 0.271 5 E C -0.821 175.625 176.600 -0.257 0.000 0.923 5 E CA -0.877 55.520 56.400 -0.005 0.000 0.790 5 E CB 2.562 32.394 29.700 0.221 0.000 1.155 5 E HN 0.673 nan 8.360 nan 0.000 0.402 6 A N 2.942 125.622 122.820 -0.233 0.000 2.422 6 A HA 0.528 4.848 4.320 0.000 0.000 0.302 6 A C -1.188 176.266 177.584 -0.216 0.000 1.041 6 A CA -0.726 51.110 52.037 -0.336 0.000 0.708 6 A CB 0.971 19.837 19.000 -0.223 0.000 1.257 6 A HN 0.456 nan 8.150 nan 0.000 0.414 7 I N 3.990 124.418 120.570 -0.237 0.000 2.328 7 I HA 0.397 4.567 4.170 0.000 0.000 0.287 7 I C 0.054 176.118 176.117 -0.089 0.000 1.012 7 I CA -0.178 61.065 61.300 -0.095 0.000 1.195 7 I CB 0.376 38.366 38.000 -0.017 0.000 1.350 7 I HN 0.694 nan 8.210 nan 0.000 0.464 8 I N 3.305 123.836 120.570 -0.065 0.000 2.846 8 I HA 0.597 4.767 4.170 0.000 0.000 0.307 8 I C 0.285 176.379 176.117 -0.040 0.000 1.053 8 I CA -1.227 60.039 61.300 -0.057 0.000 1.050 8 I CB 1.665 39.630 38.000 -0.057 0.000 1.239 8 I HN 0.369 nan 8.210 nan 0.000 0.439 9 R N 2.412 122.891 120.500 -0.034 0.000 2.494 9 R HA 0.008 4.348 4.340 0.000 0.000 0.291 9 R C 0.985 177.269 176.300 -0.027 0.000 0.953 9 R CA 0.219 56.302 56.100 -0.028 0.000 1.098 9 R CB 0.397 30.682 30.300 -0.024 0.000 0.911 9 R HN 0.771 nan 8.270 nan 0.000 0.407 10 S N 1.751 117.435 115.700 -0.026 0.000 2.423 10 S HA -0.134 4.336 4.470 0.000 0.000 0.231 10 S C 1.241 175.830 174.600 -0.019 0.000 1.014 10 S CA 1.500 59.686 58.200 -0.024 0.000 0.965 10 S CB -0.090 63.095 63.200 -0.025 0.000 0.785 10 S HN 0.755 nan 8.310 nan 0.000 0.495 11 D N 0.422 120.811 120.400 -0.018 0.000 2.363 11 D HA -0.046 4.594 4.640 0.000 0.000 0.226 11 D C 1.098 177.389 176.300 -0.014 0.000 1.020 11 D CA 0.487 54.478 54.000 -0.015 0.000 0.892 11 D CB -0.021 40.771 40.800 -0.013 0.000 0.900 11 D HN 0.113 nan 8.370 nan 0.000 0.531 12 K N -0.004 120.386 120.400 -0.017 0.000 2.358 12 K HA 0.120 4.440 4.320 0.000 0.000 0.197 12 K C 1.669 178.259 176.600 -0.017 0.000 1.025 12 K CA -0.271 56.005 56.287 -0.018 0.000 1.104 12 K CB 0.183 32.669 32.500 -0.023 0.000 0.855 12 K HN 0.154 nan 8.250 nan 0.000 0.531 13 L N 2.071 123.284 121.223 -0.016 0.000 2.012 13 L HA -0.194 4.146 4.340 0.000 0.000 0.210 13 L C 2.211 179.076 176.870 -0.009 0.000 1.073 13 L CA 2.170 57.002 54.840 -0.013 0.000 0.748 13 L CB -0.469 41.583 42.059 -0.012 0.000 0.891 13 L HN 0.120 nan 8.230 nan 0.000 0.431 14 E N -0.317 119.879 120.200 -0.007 0.000 2.077 14 E HA -0.236 4.114 4.350 0.000 0.000 0.193 14 E C 1.822 178.420 176.600 -0.003 0.000 0.989 14 E CA 1.876 58.274 56.400 -0.004 0.000 0.800 14 E CB -0.390 29.308 29.700 -0.003 0.000 0.746 14 E HN 0.571 nan 8.360 nan 0.000 0.452 15 D N -0.300 120.097 120.400 -0.005 0.000 2.117 15 D HA -0.122 4.518 4.640 0.000 0.000 0.198 15 D C 1.875 178.172 176.300 -0.005 0.000 0.982 15 D CA 0.973 54.970 54.000 -0.005 0.000 0.828 15 D CB -0.370 40.425 40.800 -0.008 0.000 0.967 15 D HN 0.227 nan 8.370 nan 0.000 0.464 16 L N 1.352 122.569 121.223 -0.009 0.000 1.970 16 L HA -0.174 4.166 4.340 0.000 0.000 0.212 16 L C 2.064 178.935 176.870 0.001 0.000 1.071 16 L CA 1.907 56.741 54.840 -0.010 0.000 0.751 16 L CB -0.556 41.492 42.059 -0.019 0.000 0.889 16 L HN -0.115 nan 8.230 nan 0.000 0.432 17 K N -0.600 119.802 120.400 0.003 0.000 2.044 17 K HA -0.251 4.069 4.320 0.000 0.000 0.210 17 K C 1.925 178.535 176.600 0.016 0.000 1.049 17 K CA 1.781 58.075 56.287 0.011 0.000 0.927 17 K CB -0.356 32.148 32.500 0.007 0.000 0.713 17 K HN 0.490 nan 8.250 nan 0.000 0.443 18 A N 0.873 123.699 122.820 0.011 0.000 1.933 18 A HA -0.101 4.219 4.320 0.000 0.000 0.218 18 A C 2.313 179.910 177.584 0.021 0.000 1.175 18 A CA 1.960 54.005 52.037 0.014 0.000 0.628 18 A CB -0.676 18.329 19.000 0.008 0.000 0.814 18 A HN 0.526 nan 8.150 nan 0.000 0.444 19 A N -0.292 122.539 122.820 0.020 0.000 1.898 19 A HA 0.024 4.344 4.320 0.000 0.000 0.216 19 A C 2.125 179.741 177.584 0.052 0.000 1.181 19 A CA 1.363 53.416 52.037 0.027 0.000 0.620 19 A CB -0.530 18.478 19.000 0.013 0.000 0.819 19 A HN 0.460 nan 8.150 nan 0.000 0.442 20 L N -0.402 120.855 121.223 0.056 0.000 2.141 20 L HA -0.132 4.208 4.340 0.000 0.000 0.209 20 L C 2.490 179.422 176.870 0.102 0.000 1.094 20 L CA 0.794 55.696 54.840 0.102 0.000 0.763 20 L CB -0.672 41.440 42.059 0.089 0.000 0.908 20 L HN 0.238 nan 8.230 nan 0.000 0.437 21 V N -0.292 119.657 119.914 0.059 0.000 2.255 21 V HA -0.347 3.773 4.120 0.000 0.000 0.247 21 V C 2.529 178.646 176.094 0.039 0.000 1.051 21 V CA 1.822 64.146 62.300 0.040 0.000 1.018 21 V CB -0.567 31.270 31.823 0.024 0.000 0.641 21 V HN 0.491 nan 8.190 nan 0.000 0.445 22 Q N -0.553 119.271 119.800 0.041 0.000 2.077 22 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 22 Q C 2.588 178.622 176.000 0.057 0.000 0.989 22 Q CA 2.087 57.913 55.803 0.038 0.000 0.853 22 Q CB -0.325 28.434 28.738 0.036 0.000 0.907 22 Q HN 0.586 nan 8.270 nan 0.000 0.418 23 S N -1.534 114.231 115.700 0.108 0.000 2.400 23 S HA -0.127 4.343 4.470 0.000 0.000 0.232 23 S C 1.249 175.913 174.600 0.107 0.000 1.025 23 S CA 1.268 59.590 58.200 0.203 0.000 0.993 23 S CB -0.262 63.169 63.200 0.385 0.000 0.808 23 S HN 0.735 nan 8.310 nan 0.000 0.478 24 G N -1.028 107.786 108.800 0.024 0.000 2.157 24 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 24 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 24 G C 0.492 175.243 174.900 -0.249 0.000 0.982 24 G CA 0.340 45.357 45.100 -0.138 0.000 0.650 24 G HN 0.545 nan 8.290 nan 0.000 0.527 25 F N -0.424 119.532 119.950 0.010 0.000 2.714 25 F HA 0.389 4.916 4.527 0.000 0.000 0.294 25 F C 2.327 178.133 175.800 0.010 0.000 1.120 25 F CA 0.244 58.252 58.000 0.014 0.000 1.398 25 F CB -0.104 38.905 39.000 0.015 0.000 1.120 25 F HN 0.179 nan 8.300 nan 0.000 0.589 26 I N 1.402 122.069 120.570 0.162 0.000 2.231 26 I HA -0.405 3.765 4.170 0.000 0.000 0.251 26 I C 2.380 178.541 176.117 0.073 0.000 1.076 26 I CA 1.758 63.115 61.300 0.095 0.000 1.347 26 I CB -0.342 37.692 38.000 0.056 0.000 1.038 26 I HN 0.084 nan 8.210 nan 0.000 0.429 27 K N -0.209 120.228 120.400 0.062 0.000 2.217 27 K HA -0.051 4.269 4.320 0.000 0.000 0.202 27 K C 1.985 178.619 176.600 0.056 0.000 1.051 27 K CA 1.181 57.494 56.287 0.044 0.000 0.952 27 K CB -0.499 32.015 32.500 0.024 0.000 0.736 27 K HN 0.469 nan 8.250 nan 0.000 0.453 28 G N 0.713 109.568 108.800 0.092 0.000 2.598 28 G HA2 -0.083 3.877 3.960 0.000 0.000 0.215 28 G HA3 -0.083 3.877 3.960 0.000 0.000 0.215 28 G C 0.406 175.344 174.900 0.064 0.000 1.131 28 G CA -0.111 45.043 45.100 0.091 0.000 0.785 28 G HN 0.276 nan 8.290 nan 0.000 0.539 29 M N 1.510 121.145 119.600 0.058 0.000 2.188 29 M HA 0.448 4.928 4.480 0.000 0.000 0.357 29 M C -0.905 175.409 176.300 0.024 0.000 1.204 29 M CA 0.041 55.361 55.300 0.035 0.000 1.095 29 M CB 1.415 34.034 32.600 0.032 0.000 1.604 29 M HN -0.121 nan 8.290 nan 0.000 0.464 30 T N 6.190 120.753 114.554 0.016 0.000 2.829 30 T HA 0.674 5.024 4.350 0.000 0.000 0.280 30 T C -0.835 173.869 174.700 0.008 0.000 0.999 30 T CA -0.564 61.544 62.100 0.013 0.000 0.983 30 T CB 0.885 69.761 68.868 0.014 0.000 0.968 30 T HN 0.644 nan 8.240 nan 0.000 0.446 31 I N 0.923 121.497 120.570 0.006 0.000 2.646 31 I HA 0.920 5.090 4.170 0.000 0.000 0.299 31 I C -0.223 175.896 176.117 0.003 0.000 1.036 31 I CA -0.509 60.792 61.300 0.002 0.000 1.074 31 I CB 2.385 40.384 38.000 -0.002 0.000 1.258 31 I HN 0.608 nan 8.210 nan 0.000 0.430 32 S N 3.062 118.763 115.700 0.002 0.000 2.685 32 S HA 0.649 5.119 4.470 0.000 0.000 0.282 32 S C -1.039 173.559 174.600 -0.003 0.000 1.159 32 S CA -0.989 57.211 58.200 0.001 0.000 0.833 32 S CB 1.510 64.713 63.200 0.006 0.000 1.151 32 S HN 0.784 nan 8.310 nan 0.000 0.485 33 Q N 0.447 120.243 119.800 -0.006 0.000 2.333 33 Q HA 0.713 5.053 4.340 0.000 0.000 0.267 33 Q C -0.883 175.108 176.000 -0.015 0.000 1.012 33 Q CA -0.909 54.886 55.803 -0.013 0.000 0.824 33 Q CB 2.109 30.837 28.738 -0.016 0.000 1.290 33 Q HN 0.738 nan 8.270 nan 0.000 0.449 34 V N -0.616 119.284 119.914 -0.024 0.000 3.040 34 V HA 0.592 4.712 4.120 0.000 0.000 0.312 34 V C -1.249 174.805 176.094 -0.066 0.000 1.115 34 V CA -1.222 61.061 62.300 -0.028 0.000 0.998 34 V CB 1.688 33.508 31.823 -0.005 0.000 1.042 34 V HN 0.486 nan 8.190 nan 0.000 0.433 35 L N 2.642 123.809 121.223 -0.094 0.000 2.312 35 L HA 0.918 5.258 4.340 0.000 0.000 0.281 35 L C 0.762 177.460 176.870 -0.286 0.000 1.070 35 L CA 0.914 55.628 54.840 -0.209 0.000 0.805 35 L CB 0.809 42.730 42.059 -0.230 0.000 1.174 35 L HN 1.184 nan 8.230 nan 0.000 0.434 36 G N 1.778 110.344 108.800 -0.389 0.000 3.140 36 G HA2 0.751 4.711 3.960 0.000 0.000 0.271 36 G HA3 0.751 4.711 3.960 0.000 0.000 0.271 36 G C -1.706 172.752 174.900 -0.737 0.000 1.370 36 G CA -0.326 44.539 45.100 -0.392 0.000 1.014 36 G HN 0.229 nan 8.290 nan 0.000 0.541 37 F N -1.153 118.807 119.950 0.017 0.000 2.581 37 F HA 0.669 5.196 4.527 0.000 0.000 0.311 37 F C 0.632 176.440 175.800 0.013 0.000 1.113 37 F CA -0.420 57.588 58.000 0.013 0.000 0.935 37 F CB 2.455 41.462 39.000 0.011 0.000 1.232 37 F HN 0.784 nan 8.300 nan 0.000 0.445 38 G N 0.874 109.786 108.800 0.186 0.000 3.175 38 G HA2 0.520 4.480 3.960 0.000 0.000 0.255 38 G HA3 0.520 4.480 3.960 0.000 0.000 0.255 38 G C -1.271 173.690 174.900 0.101 0.000 1.352 38 G CA -0.597 44.571 45.100 0.114 0.000 1.037 38 G HN 0.453 nan 8.290 nan 0.000 0.556 54 P HA 0.506 nan 4.420 nan 0.000 0.276 54 P C -0.489 176.897 177.300 0.144 0.000 1.252 54 P CA -0.313 62.844 63.100 0.095 0.000 0.802 54 P CB 0.577 32.339 31.700 0.103 0.000 1.035 55 T N 1.230 115.870 114.554 0.143 0.000 2.832 55 T HA 0.235 4.585 4.350 0.000 0.000 0.296 55 T C 0.185 174.962 174.700 0.128 0.000 0.968 55 T CA -0.279 61.885 62.100 0.106 0.000 1.107 55 T CB -0.081 68.830 68.868 0.072 0.000 0.916 55 T HN 0.224 nan 8.240 nan 0.000 0.517 56 L N 5.710 126.961 121.223 0.047 0.000 2.281 56 L HA 0.461 4.801 4.340 0.000 0.000 0.285 56 L C -0.636 176.160 176.870 -0.124 0.000 1.074 56 L CA -0.465 54.324 54.840 -0.084 0.000 0.817 56 L CB 0.448 42.479 42.059 -0.047 0.000 1.168 56 L HN 0.461 nan 8.230 nan 0.000 0.434 57 L N 4.244 125.335 121.223 -0.221 0.000 2.346 57 L HA 0.628 4.968 4.340 0.000 0.000 0.276 57 L C 0.016 176.791 176.870 -0.158 0.000 1.006 57 L CA -0.619 54.134 54.840 -0.145 0.000 0.817 57 L CB 1.843 43.833 42.059 -0.115 0.000 1.272 57 L HN 0.575 nan 8.230 nan 0.000 0.421 58 A N 3.431 126.192 122.820 -0.099 0.000 2.249 58 A HA 0.686 5.006 4.320 0.000 0.000 0.314 58 A C -0.460 177.086 177.584 -0.064 0.000 1.290 58 A CA -0.577 51.410 52.037 -0.084 0.000 0.893 58 A CB 0.440 19.404 19.000 -0.060 0.000 1.165 58 A HN 0.567 nan 8.150 nan 0.000 0.530 59 K N 1.077 121.439 120.400 -0.064 0.000 2.352 59 K HA 0.676 4.996 4.320 0.000 0.000 0.240 59 K C -1.053 175.527 176.600 -0.034 0.000 1.017 59 K CA -0.730 55.529 56.287 -0.046 0.000 0.851 59 K CB 2.207 34.681 32.500 -0.043 0.000 1.261 59 K HN 0.364 nan 8.250 nan 0.000 0.451 60 V N 1.588 121.485 119.914 -0.029 0.000 2.417 60 V HA 0.307 4.427 4.120 0.000 0.000 0.291 60 V C -0.133 175.948 176.094 -0.022 0.000 1.024 60 V CA -0.794 61.492 62.300 -0.023 0.000 0.861 60 V CB 1.653 33.462 31.823 -0.023 0.000 0.985 60 V HN 0.556 nan 8.190 nan 0.000 0.436 61 K N 3.974 124.368 120.400 -0.011 0.000 2.185 61 K HA 0.714 5.034 4.320 0.000 0.000 0.269 61 K C -1.428 175.167 176.600 -0.008 0.000 0.987 61 K CA -0.444 55.841 56.287 -0.003 0.000 0.865 61 K CB 1.771 34.284 32.500 0.022 0.000 1.090 61 K HN 0.474 nan 8.250 nan 0.000 0.450 62 V N 4.017 123.918 119.914 -0.021 0.000 2.448 62 V HA 0.312 4.432 4.120 0.000 0.000 0.295 62 V C -0.822 175.264 176.094 -0.013 0.000 1.025 62 V CA -0.725 61.561 62.300 -0.024 0.000 0.859 62 V CB 1.575 33.370 31.823 -0.047 0.000 0.988 62 V HN 0.837 nan 8.190 nan 0.000 0.431 63 E N 4.055 124.255 120.200 -0.000 0.000 2.191 63 E HA 0.649 4.999 4.350 0.000 0.000 0.263 63 E C -1.131 175.472 176.600 0.004 0.000 0.881 63 E CA -0.473 55.932 56.400 0.009 0.000 0.757 63 E CB 2.789 32.502 29.700 0.021 0.000 1.147 63 E HN 0.657 nan 8.360 nan 0.000 0.414 64 I N 2.282 122.850 120.570 -0.003 0.000 2.533 64 I HA 0.376 4.546 4.170 0.000 0.000 0.290 64 I C -1.622 174.494 176.117 -0.002 0.000 1.056 64 I CA -0.845 60.456 61.300 0.001 0.000 1.057 64 I CB 1.488 39.483 38.000 -0.009 0.000 1.240 64 I HN 0.258 nan 8.210 nan 0.000 0.423 65 V N 7.443 127.360 119.914 0.006 0.000 2.394 65 V HA 0.902 5.022 4.120 0.000 0.000 0.282 65 V C 0.211 176.298 176.094 -0.012 0.000 1.031 65 V CA -0.073 62.221 62.300 -0.010 0.000 0.881 65 V CB 0.950 32.762 31.823 -0.019 0.000 0.982 65 V HN 0.900 nan 8.190 nan 0.000 0.451 66 A N 3.220 126.024 122.820 -0.027 0.000 2.515 66 A HA 0.780 5.100 4.320 0.000 0.000 0.296 66 A C -0.843 176.717 177.584 -0.039 0.000 1.094 66 A CA -0.788 51.249 52.037 -0.000 0.000 0.718 66 A CB 0.807 19.821 19.000 0.023 0.000 1.307 66 A HN 0.927 nan 8.150 nan 0.000 0.408 67 H N 0.293 119.401 119.070 0.064 0.000 2.972 67 H HA 0.056 4.612 4.556 0.000 0.000 0.343 67 H C 0.717 176.064 175.328 0.032 0.000 1.054 67 H CA 1.365 57.443 56.048 0.050 0.000 1.412 67 H CB 0.554 30.355 29.762 0.065 0.000 1.385 67 H HN 0.886 nan 8.280 nan 0.000 0.600 68 D N 2.237 122.721 120.400 0.140 0.000 2.158 68 D HA -0.220 4.420 4.640 0.000 0.000 0.197 68 D C 1.975 178.320 176.300 0.075 0.000 0.995 68 D CA 1.652 55.699 54.000 0.079 0.000 0.846 68 D CB -0.019 40.818 40.800 0.061 0.000 0.941 68 D HN 0.682 nan 8.370 nan 0.000 0.456 69 A N 0.010 122.890 122.820 0.100 0.000 1.972 69 A HA 0.087 4.407 4.320 0.000 0.000 0.219 69 A C 2.199 179.821 177.584 0.063 0.000 1.169 69 A CA 1.763 53.840 52.037 0.066 0.000 0.635 69 A CB -0.614 18.415 19.000 0.050 0.000 0.810 69 A HN 0.304 nan 8.150 nan 0.000 0.446 70 A N -0.828 122.048 122.820 0.094 0.000 2.251 70 A HA 0.348 4.668 4.320 0.000 0.000 0.209 70 A C 1.893 179.451 177.584 -0.044 0.000 1.187 70 A CA 0.814 52.886 52.037 0.059 0.000 0.823 70 A CB -0.380 18.713 19.000 0.154 0.000 0.846 70 A HN 0.259 nan 8.150 nan 0.000 0.486 71 V N -0.040 119.863 119.914 -0.018 0.000 2.295 71 V HA -0.196 3.925 4.120 0.000 0.000 0.246 71 V C 2.621 178.682 176.094 -0.055 0.000 1.049 71 V CA 2.126 64.399 62.300 -0.044 0.000 1.024 71 V CB -0.516 31.298 31.823 -0.014 0.000 0.648 71 V HN 0.480 nan 8.190 nan 0.000 0.447 72 E N -0.037 120.144 120.200 -0.031 0.000 2.077 72 E HA -0.204 4.146 4.350 0.000 0.000 0.193 72 E C 2.312 178.885 176.600 -0.045 0.000 0.989 72 E CA 1.132 57.513 56.400 -0.030 0.000 0.800 72 E CB -0.291 29.401 29.700 -0.014 0.000 0.746 72 E HN 0.619 nan 8.360 nan 0.000 0.452 73 E N -0.043 120.128 120.200 -0.048 0.000 2.110 73 E HA -0.191 4.159 4.350 0.000 0.000 0.193 73 E C 2.023 178.555 176.600 -0.113 0.000 0.988 73 E CA 0.991 57.358 56.400 -0.055 0.000 0.804 73 E CB -0.041 29.645 29.700 -0.022 0.000 0.745 73 E HN 0.126 nan 8.360 nan 0.000 0.458 74 M N 0.549 120.036 119.600 -0.187 0.000 2.099 74 M HA -0.105 4.375 4.480 0.000 0.000 0.262 74 M C 2.057 178.270 176.300 -0.145 0.000 1.067 74 M CA 1.241 56.398 55.300 -0.238 0.000 1.124 74 M CB -0.210 32.210 32.600 -0.300 0.000 1.353 74 M HN 0.096 nan 8.290 nan 0.000 0.410 75 I N -0.875 119.631 120.570 -0.107 0.000 2.208 75 I HA -0.341 3.829 4.170 0.000 0.000 0.245 75 I C 1.997 178.072 176.117 -0.071 0.000 1.097 75 I CA 1.665 62.915 61.300 -0.083 0.000 1.363 75 I CB -0.796 37.168 38.000 -0.060 0.000 1.051 75 I HN 0.332 nan 8.210 nan 0.000 0.413 76 T N -0.050 114.467 114.554 -0.061 0.000 2.643 76 T HA -0.190 4.160 4.350 0.000 0.000 0.264 76 T C 1.911 176.584 174.700 -0.045 0.000 1.045 76 T CA 2.179 64.252 62.100 -0.045 0.000 1.155 76 T CB -0.526 68.322 68.868 -0.034 0.000 0.863 76 T HN 0.370 nan 8.240 nan 0.000 0.420 77 T N 2.220 116.741 114.554 -0.055 0.000 2.699 77 T HA -0.075 4.275 4.350 0.000 0.000 0.268 77 T C 1.977 176.648 174.700 -0.049 0.000 1.036 77 T CA 1.187 63.260 62.100 -0.046 0.000 1.147 77 T CB -0.514 68.319 68.868 -0.057 0.000 0.862 77 T HN 0.320 nan 8.240 nan 0.000 0.446 78 I N 0.576 121.105 120.570 -0.069 0.000 2.202 78 I HA -0.155 4.016 4.170 0.000 0.000 0.242 78 I C 2.809 178.893 176.117 -0.056 0.000 1.091 78 I CA 0.910 62.169 61.300 -0.068 0.000 1.368 78 I CB -0.365 37.582 38.000 -0.089 0.000 1.058 78 I HN 0.164 nan 8.210 nan 0.000 0.410 79 S N -0.049 115.618 115.700 -0.054 0.000 2.348 79 S HA -0.265 4.205 4.470 0.000 0.000 0.221 79 S C 1.923 176.503 174.600 -0.033 0.000 1.033 79 S CA 1.462 59.635 58.200 -0.045 0.000 1.010 79 S CB -0.221 62.955 63.200 -0.041 0.000 0.891 79 S HN 0.320 nan 8.310 nan 0.000 0.442 80 Q N 1.108 120.891 119.800 -0.028 0.000 1.998 80 Q HA -0.121 4.219 4.340 0.000 0.000 0.209 80 Q C 2.245 178.234 176.000 -0.018 0.000 1.002 80 Q CA 2.158 57.950 55.803 -0.020 0.000 0.858 80 Q CB -0.748 27.981 28.738 -0.016 0.000 0.932 80 Q HN 0.549 nan 8.270 nan 0.000 0.416 81 A N -1.112 121.696 122.820 -0.020 0.000 2.019 81 A HA -0.108 4.212 4.320 0.000 0.000 0.219 81 A C 2.030 179.602 177.584 -0.020 0.000 1.164 81 A CA 1.712 53.739 52.037 -0.017 0.000 0.644 81 A CB -0.181 18.810 19.000 -0.016 0.000 0.805 81 A HN 0.270 nan 8.150 nan 0.000 0.449 82 V N 0.223 120.121 119.914 -0.027 0.000 3.621 82 V HA 0.011 4.131 4.120 0.000 0.000 0.263 82 V C 0.947 177.025 176.094 -0.026 0.000 1.272 82 V CA 0.649 62.932 62.300 -0.029 0.000 1.080 82 V CB -0.366 31.433 31.823 -0.040 0.000 0.816 82 V HN 0.702 nan 8.190 nan 0.000 0.451 83 K N 1.160 121.546 120.400 -0.024 0.000 2.319 83 K HA 0.223 4.543 4.320 0.000 0.000 0.265 83 K C 0.744 177.335 176.600 -0.015 0.000 1.000 83 K CA 0.774 57.049 56.287 -0.020 0.000 0.943 83 K CB 1.048 33.537 32.500 -0.018 0.000 0.950 83 K HN 0.262 nan 8.250 nan 0.000 0.485 84 T N -1.496 113.050 114.554 -0.013 0.000 3.340 84 T HA 0.243 4.593 4.350 0.000 0.000 0.272 84 T C 0.848 175.543 174.700 -0.008 0.000 0.965 84 T CA 0.129 62.223 62.100 -0.010 0.000 1.040 84 T CB 0.045 68.907 68.868 -0.010 0.000 1.183 84 T HN 0.644 nan 8.240 nan 0.000 0.478 85 G N -0.499 108.296 108.800 -0.007 0.000 3.075 85 G HA2 0.770 4.730 3.960 0.000 0.000 0.253 85 G HA3 0.770 4.730 3.960 0.000 0.000 0.253 85 G C -1.182 173.715 174.900 -0.005 0.000 1.353 85 G CA -0.532 44.563 45.100 -0.007 0.000 1.051 85 G HN 0.523 nan 8.290 nan 0.000 0.553 89 D N 0.016 120.408 120.400 -0.014 0.000 2.269 89 D HA 0.353 4.993 4.640 0.000 0.000 0.208 89 D C 1.290 177.571 176.300 -0.033 0.000 0.963 89 D CA 2.226 56.212 54.000 -0.022 0.000 0.864 89 D CB 0.321 41.106 40.800 -0.024 0.000 0.936 89 D HN 1.239 nan 8.370 nan 0.000 0.505 90 G N -0.057 108.723 108.800 -0.035 0.000 2.340 90 G HA2 0.142 4.102 3.960 0.000 0.000 0.527 90 G HA3 0.142 4.102 3.960 0.000 0.000 0.527 90 G C -1.515 173.339 174.900 -0.076 0.000 1.381 90 G CA -0.609 44.456 45.100 -0.059 0.000 1.001 90 G HN 0.186 nan 8.290 nan 0.000 0.626 91 K N -0.980 119.336 120.400 -0.141 0.000 2.469 91 K HA 0.840 5.160 4.320 0.000 0.000 0.254 91 K C -1.154 175.170 176.600 -0.460 0.000 0.939 91 K CA -1.136 55.026 56.287 -0.208 0.000 0.812 91 K CB 2.581 35.025 32.500 -0.094 0.000 1.301 91 K HN 0.548 nan 8.250 nan 0.000 0.433 92 I N 2.164 122.480 120.570 -0.424 0.000 2.465 92 I HA 0.423 4.593 4.170 0.000 0.000 0.291 92 I C -1.248 174.633 176.117 -0.393 0.000 1.014 92 I CA -0.997 60.022 61.300 -0.469 0.000 1.093 92 I CB 1.185 39.053 38.000 -0.220 0.000 1.267 92 I HN 0.478 nan 8.210 nan 0.000 0.431 93 F N 5.021 124.963 119.950 -0.013 0.000 2.495 93 F HA 0.646 5.173 4.527 0.000 0.000 0.327 93 F C -0.106 175.686 175.800 -0.014 0.000 1.103 93 F CA -1.297 56.697 58.000 -0.011 0.000 0.949 93 F CB 1.273 40.270 39.000 -0.007 0.000 1.142 93 F HN -0.047 nan 8.300 nan 0.000 0.457 94 V N 2.123 122.136 119.914 0.165 0.000 2.435 94 V HA 0.721 4.841 4.120 0.000 0.000 0.290 94 V C -0.263 175.881 176.094 0.083 0.000 1.030 94 V CA -0.616 61.738 62.300 0.090 0.000 0.881 94 V CB 1.349 33.199 31.823 0.045 0.000 0.983 94 V HN 0.917 nan 8.190 nan 0.000 0.445 95 S N 5.111 120.849 115.700 0.063 0.000 2.599 95 S HA 0.781 5.251 4.470 0.000 0.000 0.287 95 S C -3.097 171.516 174.600 0.023 0.000 1.105 95 S CA -1.687 56.536 58.200 0.039 0.000 0.899 95 S CB 2.594 65.814 63.200 0.034 0.000 1.100 95 S HN 0.532 nan 8.310 nan 0.000 0.482 96 P HA 0.441 nan 4.420 nan 0.000 0.277 96 P C -1.106 176.197 177.300 0.005 0.000 1.240 96 P CA -0.522 62.583 63.100 0.009 0.000 0.798 96 P CB 0.896 32.600 31.700 0.006 0.000 0.979 97 V N 2.779 122.693 119.914 0.001 0.000 2.487 97 V HA 0.127 4.247 4.120 0.000 0.000 0.298 97 V C 0.861 176.952 176.094 -0.004 0.000 1.028 97 V CA -0.235 62.063 62.300 -0.003 0.000 0.860 97 V CB 1.498 33.315 31.823 -0.010 0.000 0.991 97 V HN 0.458 nan 8.190 nan 0.000 0.427 98 D N 2.882 123.280 120.400 -0.003 0.000 2.117 98 D HA -0.024 4.616 4.640 0.000 0.000 0.198 98 D C 0.719 177.017 176.300 -0.004 0.000 0.982 98 D CA 1.323 55.322 54.000 -0.002 0.000 0.828 98 D CB 0.483 41.283 40.800 -0.001 0.000 0.967 98 D HN 0.896 nan 8.370 nan 0.000 0.464 99 E N -0.890 119.306 120.200 -0.006 0.000 2.401 99 E HA 0.439 4.789 4.350 0.000 0.000 0.280 99 E C -1.274 175.319 176.600 -0.012 0.000 1.039 99 E CA -0.809 55.586 56.400 -0.008 0.000 0.814 99 E CB 1.675 31.373 29.700 -0.004 0.000 1.275 99 E HN -0.005 nan 8.360 nan 0.000 0.448 100 I N 1.933 122.494 120.570 -0.016 0.000 2.436 100 I HA 0.478 4.648 4.170 0.000 0.000 0.289 100 I C -1.605 174.506 176.117 -0.010 0.000 1.010 100 I CA -1.032 60.258 61.300 -0.017 0.000 1.098 100 I CB 1.463 39.444 38.000 -0.032 0.000 1.266 100 I HN 0.459 nan 8.210 nan 0.000 0.434 101 V N 7.727 127.638 119.914 -0.006 0.000 2.384 101 V HA 0.481 4.601 4.120 0.000 0.000 0.287 101 V C -0.003 176.090 176.094 -0.001 0.000 1.020 101 V CA -0.627 61.672 62.300 -0.002 0.000 0.850 101 V CB 1.524 33.347 31.823 -0.000 0.000 0.987 101 V HN 0.693 nan 8.190 nan 0.000 0.436 102 R N 4.505 125.006 120.500 0.001 0.000 2.254 102 R HA 0.578 4.918 4.340 0.000 0.000 0.318 102 R C -0.650 175.653 176.300 0.004 0.000 1.031 102 R CA -0.315 55.786 56.100 0.003 0.000 0.905 102 R CB 1.170 31.473 30.300 0.005 0.000 1.050 102 R HN 0.613 nan 8.270 nan 0.000 0.456 103 I N 3.250 123.822 120.570 0.004 0.000 2.365 103 I HA 0.332 4.502 4.170 0.000 0.000 0.291 103 I C 0.581 176.700 176.117 0.004 0.000 1.004 103 I CA -0.087 61.215 61.300 0.003 0.000 1.311 103 I CB 0.995 38.997 38.000 0.003 0.000 1.401 103 I HN 0.508 nan 8.210 nan 0.000 0.491 104 R N 0.000 120.502 120.500 0.004 0.000 2.786 104 R HA 0.000 4.340 4.340 0.000 0.000 0.208 104 R CA 0.000 56.102 56.100 0.003 0.000 0.921 104 R CB 0.000 30.302 30.300 0.004 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535