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 3eud_1_E DATA FIRST_RESID 0 DATA SEQUENCE KXITPRFSIT QDEEFIFLKI FISNIRFSAV GLEIIIQENX IIFHLSPYYL DATA SEQUENCE RLRFPHELID DERSTAQYDS KDECINVKVA KLNKNEYFED LDLPTKLL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.585 176.600 -0.025 0.000 0.988 0 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 0 K CB 0.000 nan 32.500 nan 0.000 1.064 3 T N 6.128 120.852 114.554 0.283 0.000 2.747 3 T HA 0.413 4.763 4.350 0.000 0.000 0.301 3 T C -2.328 172.565 174.700 0.321 0.000 0.952 3 T CA -0.966 61.312 62.100 0.296 0.000 0.983 3 T CB 0.559 69.560 68.868 0.222 0.000 0.930 3 T HN 0.242 nan 8.240 nan 0.000 0.494 4 P HA 0.328 nan 4.420 nan 0.000 0.277 4 P C 0.110 177.595 177.300 0.308 0.000 1.240 4 P CA -0.759 62.504 63.100 0.271 0.000 0.798 4 P CB 0.730 32.470 31.700 0.067 0.000 0.979 5 R N 1.117 121.775 120.500 0.263 0.000 2.679 5 R HA 0.411 4.751 4.340 0.000 0.000 0.268 5 R C 0.010 176.611 176.300 0.502 0.000 1.044 5 R CA 0.521 56.770 56.100 0.249 0.000 1.105 5 R CB -0.117 30.199 30.300 0.026 0.000 0.989 5 R HN 0.597 nan 8.270 nan 0.000 0.447 6 F N -2.080 118.007 119.950 0.228 0.000 2.713 6 F HA 0.611 5.138 4.527 0.000 0.000 0.311 6 F C -1.262 174.647 175.800 0.182 0.000 1.141 6 F CA -1.007 57.112 58.000 0.198 0.000 0.939 6 F CB 1.397 40.412 39.000 0.025 0.000 1.325 6 F HN 0.519 nan 8.300 nan 0.000 0.453 7 S N 1.032 116.881 115.700 0.249 0.000 2.596 7 S HA 0.894 5.364 4.470 0.000 0.000 0.270 7 S C -1.554 173.175 174.600 0.214 0.000 1.155 7 S CA -0.878 57.395 58.200 0.123 0.000 0.827 7 S CB 2.044 65.320 63.200 0.126 0.000 1.130 7 S HN 0.892 nan 8.310 nan 0.000 0.467 8 I N 1.262 121.941 120.570 0.182 0.000 2.692 8 I HA 0.589 4.759 4.170 0.000 0.000 0.293 8 I C -0.473 175.747 176.117 0.172 0.000 1.200 8 I CA -0.623 60.804 61.300 0.211 0.000 1.036 8 I CB 2.553 40.726 38.000 0.288 0.000 1.258 8 I HN 1.022 nan 8.210 nan 0.000 0.421 9 T N 1.602 116.273 114.554 0.196 0.000 2.716 9 T HA 0.807 5.158 4.350 0.000 0.000 0.286 9 T C -1.057 173.819 174.700 0.293 0.000 1.052 9 T CA -0.750 61.464 62.100 0.191 0.000 1.024 9 T CB 2.450 71.390 68.868 0.120 0.000 1.349 9 T HN 0.752 nan 8.240 nan 0.000 0.525 10 Q N -0.171 119.805 119.800 0.292 0.000 2.482 10 Q HA 0.666 5.006 4.340 0.000 0.000 0.286 10 Q C -1.746 174.454 176.000 0.334 0.000 1.007 10 Q CA -0.983 54.966 55.803 0.245 0.000 0.801 10 Q CB 1.872 30.608 28.738 -0.004 0.000 1.455 10 Q HN 0.755 nan 8.270 nan 0.000 0.398 11 D N 0.021 120.616 120.400 0.326 0.000 2.720 11 D HA 0.093 4.734 4.640 0.000 0.000 0.232 11 D C 0.618 176.985 176.300 0.112 0.000 1.173 11 D CA -0.084 54.073 54.000 0.262 0.000 1.082 11 D CB 0.041 41.065 40.800 0.374 0.000 1.235 11 D HN 0.663 nan 8.370 nan 0.000 0.636 12 E N -0.249 120.004 120.200 0.087 0.000 2.318 12 E HA -0.101 4.250 4.350 0.000 0.000 0.193 12 E C 1.143 177.690 176.600 -0.089 0.000 0.998 12 E CA 0.916 57.330 56.400 0.024 0.000 0.859 12 E CB 0.017 29.738 29.700 0.034 0.000 0.812 12 E HN 0.694 nan 8.360 nan 0.000 0.492 13 E N -1.002 119.097 120.200 -0.167 0.000 2.413 13 E HA 0.169 4.519 4.350 0.000 0.000 0.203 13 E C -0.549 175.545 176.600 -0.844 0.000 0.957 13 E CA -0.100 55.991 56.400 -0.514 0.000 0.950 13 E CB 0.489 29.791 29.700 -0.663 0.000 0.957 13 E HN 0.033 nan 8.360 nan 0.000 0.497 14 F N -0.116 119.654 119.950 -0.300 0.000 2.629 14 F HA 0.442 4.969 4.527 0.000 0.000 0.316 14 F C -0.460 174.917 175.800 -0.705 0.000 1.081 14 F CA -1.097 56.562 58.000 -0.569 0.000 0.954 14 F CB 1.202 39.692 39.000 -0.849 0.000 1.337 14 F HN -0.222 nan 8.300 nan 0.000 0.474 15 I N 1.826 122.078 120.570 -0.530 0.000 2.404 15 I HA 0.396 4.566 4.170 0.000 0.000 0.293 15 I C -1.193 174.616 176.117 -0.513 0.000 0.992 15 I CA -1.104 59.892 61.300 -0.506 0.000 1.149 15 I CB 0.876 38.524 38.000 -0.586 0.000 1.315 15 I HN 0.263 nan 8.210 nan 0.000 0.446 16 F N 7.497 127.409 119.950 -0.064 0.000 2.375 16 F HA 0.473 5.000 4.527 0.000 0.000 0.361 16 F C -0.365 175.418 175.800 -0.028 0.000 1.117 16 F CA -0.780 57.185 58.000 -0.059 0.000 1.037 16 F CB 1.259 40.228 39.000 -0.053 0.000 1.192 16 F HN 0.122 nan 8.300 nan 0.000 0.452 17 L N 5.288 126.567 121.223 0.093 0.000 2.301 17 L HA 0.414 4.754 4.340 0.000 0.000 0.278 17 L C -0.336 176.518 176.870 -0.028 0.000 1.022 17 L CA -0.705 54.171 54.840 0.060 0.000 0.854 17 L CB 0.793 42.863 42.059 0.019 0.000 1.226 17 L HN 0.477 nan 8.230 nan 0.000 0.429 18 K N 5.754 126.133 120.400 -0.035 0.000 2.285 18 K HA 0.481 4.801 4.320 0.000 0.000 0.286 18 K C -1.080 175.338 176.600 -0.304 0.000 1.072 18 K CA -0.298 55.859 56.287 -0.218 0.000 0.913 18 K CB 0.424 32.770 32.500 -0.257 0.000 1.067 18 K HN 0.678 nan 8.250 nan 0.000 0.479 19 I N 5.462 125.779 120.570 -0.421 0.000 2.362 19 I HA 0.243 4.413 4.170 0.000 0.000 0.289 19 I C -0.715 175.135 176.117 -0.445 0.000 0.994 19 I CA -0.847 60.211 61.300 -0.403 0.000 1.158 19 I CB 1.002 38.640 38.000 -0.603 0.000 1.315 19 I HN 0.445 nan 8.210 nan 0.000 0.451 20 F N 7.655 127.550 119.950 -0.092 0.000 2.424 20 F HA 0.504 5.031 4.527 0.000 0.000 0.356 20 F C 0.226 175.924 175.800 -0.169 0.000 1.110 20 F CA -0.582 57.374 58.000 -0.072 0.000 1.161 20 F CB 0.610 39.596 39.000 -0.025 0.000 1.115 20 F HN 0.247 nan 8.300 nan 0.000 0.507 21 I N -0.792 119.788 120.570 0.016 0.000 3.095 21 I HA 0.839 5.009 4.170 0.000 0.000 0.310 21 I C -0.644 175.572 176.117 0.165 0.000 1.196 21 I CA -0.764 60.454 61.300 -0.137 0.000 0.985 21 I CB 2.289 40.129 38.000 -0.266 0.000 1.250 21 I HN 0.251 nan 8.210 nan 0.000 0.446 22 S N 1.060 116.933 115.700 0.288 0.000 2.564 22 S HA 0.513 4.983 4.470 0.000 0.000 0.274 22 S C -0.484 174.230 174.600 0.189 0.000 1.124 22 S CA -0.822 57.522 58.200 0.240 0.000 0.869 22 S CB 1.422 64.752 63.200 0.217 0.000 1.105 22 S HN 0.885 nan 8.310 nan 0.000 0.472 23 N N 0.519 119.283 118.700 0.107 0.000 2.716 23 N HA -0.173 4.567 4.740 0.000 0.000 0.250 23 N C -0.782 174.716 175.510 -0.021 0.000 1.033 23 N CA 0.160 53.235 53.050 0.041 0.000 0.727 23 N CB -0.907 37.604 38.487 0.039 0.000 0.950 23 N HN 0.290 nan 8.380 nan 0.000 0.541 24 I N 0.929 121.444 120.570 -0.091 0.000 2.472 24 I HA 0.195 4.365 4.170 0.000 0.000 0.290 24 I C 0.839 176.735 176.117 -0.368 0.000 1.016 24 I CA -0.186 60.953 61.300 -0.268 0.000 1.348 24 I CB 1.114 38.825 38.000 -0.483 0.000 1.417 24 I HN 0.067 nan 8.210 nan 0.000 0.521 25 R N 5.924 126.207 120.500 -0.362 0.000 2.275 25 R HA 0.347 4.688 4.340 0.000 0.000 0.326 25 R C -1.086 175.018 176.300 -0.327 0.000 0.973 25 R CA -0.621 55.323 56.100 -0.260 0.000 0.854 25 R CB 0.715 30.933 30.300 -0.137 0.000 1.156 25 R HN 0.223 nan 8.270 nan 0.000 0.487 26 F N 1.109 121.011 119.950 -0.080 0.000 2.412 26 F HA 0.184 4.711 4.527 0.000 0.000 0.348 26 F C 1.430 177.198 175.800 -0.052 0.000 1.102 26 F CA 0.298 58.255 58.000 -0.071 0.000 1.196 26 F CB 1.042 39.993 39.000 -0.083 0.000 1.144 26 F HN 0.439 nan 8.300 nan 0.000 0.541 27 S N 1.264 117.053 115.700 0.148 0.000 2.841 27 S HA 0.767 5.237 4.470 0.000 0.000 0.318 27 S C 0.644 175.286 174.600 0.069 0.000 1.127 27 S CA -0.312 57.931 58.200 0.072 0.000 0.883 27 S CB 1.170 64.382 63.200 0.019 0.000 1.271 27 S HN 0.619 nan 8.310 nan 0.000 0.567 28 A N -0.142 122.700 122.820 0.035 0.000 2.066 28 A HA 0.261 4.581 4.320 0.000 0.000 0.218 28 A C 1.527 179.126 177.584 0.024 0.000 1.157 28 A CA 1.502 53.554 52.037 0.025 0.000 0.670 28 A CB -0.874 18.135 19.000 0.014 0.000 0.804 28 A HN 1.572 nan 8.150 nan 0.000 0.453 29 V N -5.461 114.465 119.914 0.020 0.000 3.509 29 V HA 0.348 4.468 4.120 0.000 0.000 0.286 29 V C 1.725 177.814 176.094 -0.009 0.000 1.618 29 V CA 0.555 62.861 62.300 0.010 0.000 1.088 29 V CB -0.633 31.193 31.823 0.005 0.000 0.909 29 V HN 0.258 nan 8.190 nan 0.000 0.429 30 G N 1.589 110.379 108.800 -0.017 0.000 2.442 30 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 30 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 30 G C 0.676 175.505 174.900 -0.118 0.000 1.141 30 G CA 1.314 46.367 45.100 -0.078 0.000 0.763 30 G HN 0.478 nan 8.290 nan 0.000 0.554 31 L N 0.884 122.086 121.223 -0.034 0.000 2.315 31 L HA 0.444 4.784 4.340 0.000 0.000 0.283 31 L C -0.221 176.625 176.870 -0.040 0.000 1.089 31 L CA -0.468 54.346 54.840 -0.043 0.000 0.833 31 L CB 0.921 43.045 42.059 0.108 0.000 1.170 31 L HN 0.143 nan 8.230 nan 0.000 0.442 32 E N 5.853 125.995 120.200 -0.096 0.000 2.185 32 E HA 0.406 4.757 4.350 0.000 0.000 0.261 32 E C -1.401 175.201 176.600 0.004 0.000 0.879 32 E CA -0.496 55.895 56.400 -0.015 0.000 0.756 32 E CB 1.070 30.786 29.700 0.026 0.000 1.152 32 E HN 0.673 nan 8.360 nan 0.000 0.416 33 I N 6.416 127.021 120.570 0.058 0.000 2.466 33 I HA 0.274 4.444 4.170 0.000 0.000 0.279 33 I C -0.390 175.773 176.117 0.077 0.000 1.033 33 I CA -0.610 60.752 61.300 0.103 0.000 1.123 33 I CB 0.953 39.041 38.000 0.146 0.000 1.237 33 I HN 0.419 nan 8.210 nan 0.000 0.460 34 I N 6.943 127.557 120.570 0.074 0.000 2.395 34 I HA 0.361 4.531 4.170 0.000 0.000 0.289 34 I C 0.038 176.190 176.117 0.057 0.000 1.023 34 I CA -0.303 61.033 61.300 0.060 0.000 1.350 34 I CB 1.218 39.255 38.000 0.061 0.000 1.409 34 I HN 0.452 nan 8.210 nan 0.000 0.507 35 I N 6.108 126.704 120.570 0.043 0.000 2.563 35 I HA 0.258 4.428 4.170 0.000 0.000 0.276 35 I C -0.484 175.652 176.117 0.032 0.000 1.074 35 I CA -0.250 61.070 61.300 0.034 0.000 1.124 35 I CB 0.941 38.947 38.000 0.010 0.000 1.225 35 I HN 0.518 nan 8.210 nan 0.000 0.482 36 Q N 5.722 125.549 119.800 0.046 0.000 2.363 36 Q HA 0.420 4.761 4.340 0.000 0.000 0.265 36 Q C -0.093 175.939 176.000 0.052 0.000 1.032 36 Q CA -0.497 55.331 55.803 0.043 0.000 0.746 36 Q CB 2.043 30.807 28.738 0.043 0.000 1.237 36 Q HN 0.560 nan 8.270 nan 0.000 0.475 37 E N 0.697 120.924 120.200 0.044 0.000 3.141 37 E HA -0.312 4.038 4.350 0.000 0.000 0.398 37 E C 0.025 176.675 176.600 0.083 0.000 1.504 37 E CA 1.772 58.205 56.400 0.054 0.000 1.266 37 E CB -0.870 28.860 29.700 0.050 0.000 1.586 37 E HN 0.807 nan 8.360 nan 0.000 0.497 41 I N 5.682 126.281 120.570 0.049 0.000 2.378 41 I HA 0.426 4.597 4.170 0.000 0.000 0.291 41 I C -0.955 175.199 176.117 0.062 0.000 0.992 41 I CA -0.529 60.761 61.300 -0.017 0.000 1.154 41 I CB 1.638 39.638 38.000 -0.001 0.000 1.315 41 I HN 0.378 nan 8.210 nan 0.000 0.448 42 F N 6.886 126.738 119.950 -0.163 0.000 2.477 42 F HA 0.534 5.061 4.527 0.000 0.000 0.335 42 F C -0.921 174.904 175.800 0.040 0.000 1.130 42 F CA -0.402 57.568 58.000 -0.051 0.000 0.948 42 F CB 0.963 39.917 39.000 -0.077 0.000 1.154 42 F HN 0.492 nan 8.300 nan 0.000 0.439 43 H N 7.437 126.143 119.070 -0.608 0.000 2.924 43 H HA 0.528 5.084 4.556 0.000 0.000 0.333 43 H C -2.075 172.940 175.328 -0.521 0.000 0.979 43 H CA -0.910 54.908 56.048 -0.384 0.000 1.326 43 H CB 1.339 31.082 29.762 -0.032 0.000 1.600 43 H HN 0.700 nan 8.280 nan 0.000 0.520 44 L N 5.087 125.941 121.223 -0.615 0.000 2.563 44 L HA 0.273 4.614 4.340 0.000 0.000 0.259 44 L C -0.519 176.219 176.870 -0.221 0.000 1.034 44 L CA -0.166 54.389 54.840 -0.475 0.000 0.899 44 L CB 1.009 42.838 42.059 -0.384 0.000 1.159 44 L HN 0.710 nan 8.230 nan 0.000 0.456 45 S N 5.752 121.226 115.700 -0.376 0.000 2.573 45 S HA 0.168 4.638 4.470 0.000 0.000 0.297 45 S C -1.587 172.933 174.600 -0.133 0.000 1.280 45 S CA -0.260 57.845 58.200 -0.158 0.000 1.061 45 S CB 0.513 63.625 63.200 -0.146 0.000 0.812 45 S HN 0.604 nan 8.310 nan 0.000 0.500 46 P HA 0.244 nan 4.420 nan 0.000 0.236 46 P C -1.300 175.903 177.300 -0.161 0.000 1.749 46 P CA -0.214 62.780 63.100 -0.176 0.000 0.994 46 P CB -0.416 31.131 31.700 -0.255 0.000 1.599 47 Y N 0.224 120.609 120.300 0.143 0.000 2.341 47 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 47 Y C -0.093 176.019 175.900 0.353 0.000 1.014 47 Y CA -0.839 57.404 58.100 0.238 0.000 1.111 47 Y CB 1.529 40.161 38.460 0.288 0.000 1.194 47 Y HN -0.011 nan 8.280 nan 0.000 0.462 48 Y N 3.773 124.290 120.300 0.362 0.000 2.477 48 Y HA 0.719 5.269 4.550 0.000 0.000 0.347 48 Y C -2.045 173.999 175.900 0.241 0.000 0.981 48 Y CA -1.469 56.779 58.100 0.246 0.000 1.033 48 Y CB 1.606 40.107 38.460 0.068 0.000 1.245 48 Y HN 0.581 nan 8.280 nan 0.000 0.455 49 L N 6.542 127.498 121.223 -0.445 0.000 2.661 49 L HA 0.494 4.834 4.340 0.000 0.000 0.263 49 L C -1.781 174.813 176.870 -0.461 0.000 0.956 49 L CA -0.444 54.219 54.840 -0.295 0.000 0.918 49 L CB 1.492 43.486 42.059 -0.109 0.000 1.280 49 L HN 0.749 nan 8.230 nan 0.000 0.416 50 R N 5.753 126.039 120.500 -0.357 0.000 2.265 50 R HA 0.720 5.060 4.340 0.000 0.000 0.328 50 R C -1.728 174.462 176.300 -0.182 0.000 0.969 50 R CA -0.543 55.424 56.100 -0.223 0.000 0.832 50 R CB 0.731 30.991 30.300 -0.067 0.000 1.139 50 R HN 0.741 nan 8.270 nan 0.000 0.457 51 L N 5.571 126.682 121.223 -0.187 0.000 2.346 51 L HA 0.585 4.925 4.340 0.000 0.000 0.276 51 L C -0.148 176.585 176.870 -0.230 0.000 1.006 51 L CA -1.094 53.566 54.840 -0.300 0.000 0.817 51 L CB 1.946 43.710 42.059 -0.491 0.000 1.272 51 L HN 0.616 nan 8.230 nan 0.000 0.421 52 R N 1.815 122.146 120.500 -0.280 0.000 2.437 52 R HA 0.681 5.021 4.340 0.000 0.000 0.310 52 R C -1.460 174.694 176.300 -0.243 0.000 0.955 52 R CA -0.562 55.456 56.100 -0.137 0.000 0.851 52 R CB 1.224 31.495 30.300 -0.048 0.000 1.161 52 R HN 0.209 nan 8.270 nan 0.000 0.446 53 F N 2.541 122.513 119.950 0.036 0.000 2.432 53 F HA 0.380 4.907 4.527 0.000 0.000 0.329 53 F C -1.207 174.539 175.800 -0.090 0.000 1.076 53 F CA -2.612 55.434 58.000 0.077 0.000 1.018 53 F CB 1.576 40.743 39.000 0.279 0.000 1.201 53 F HN 0.408 nan 8.300 nan 0.000 0.489 54 P HA -0.156 nan 4.420 nan 0.000 0.218 54 P C -0.155 176.608 177.300 -0.894 0.000 1.146 54 P CA 1.877 64.710 63.100 -0.444 0.000 0.820 54 P CB 0.075 31.519 31.700 -0.426 0.000 0.778 55 H N -3.053 115.745 119.070 -0.453 0.000 3.393 55 H HA 0.363 4.919 4.556 0.000 0.000 0.302 55 H C -0.340 174.934 175.328 -0.090 0.000 1.650 55 H CA -0.688 55.107 56.048 -0.421 0.000 1.208 55 H CB 0.604 29.897 29.762 -0.783 0.000 1.770 55 H HN -0.172 nan 8.280 nan 0.000 0.662 56 E N 0.898 121.201 120.200 0.171 0.000 2.214 56 E HA 0.455 4.805 4.350 0.000 0.000 0.274 56 E C -0.521 176.207 176.600 0.214 0.000 0.977 56 E CA -0.496 56.009 56.400 0.175 0.000 0.827 56 E CB 1.932 31.691 29.700 0.098 0.000 1.130 56 E HN 0.182 nan 8.360 nan 0.000 0.394 57 L N 2.449 123.727 121.223 0.093 0.000 2.331 57 L HA 0.637 4.977 4.340 0.000 0.000 0.268 57 L C -0.161 176.698 176.870 -0.017 0.000 1.015 57 L CA -0.941 53.888 54.840 -0.017 0.000 0.807 57 L CB 1.168 43.145 42.059 -0.136 0.000 1.293 57 L HN 0.433 nan 8.230 nan 0.000 0.451 58 I N 0.430 120.972 120.570 -0.047 0.000 2.686 58 I HA 0.289 4.460 4.170 0.000 0.000 0.295 58 I C -1.746 174.353 176.117 -0.030 0.000 1.114 58 I CA -0.371 60.911 61.300 -0.030 0.000 1.038 58 I CB 2.439 40.421 38.000 -0.030 0.000 1.238 58 I HN 0.595 nan 8.210 nan 0.000 0.420 59 D N 5.756 126.148 120.400 -0.013 0.000 2.412 59 D HA 0.374 5.014 4.640 0.000 0.000 0.224 59 D C -0.956 175.343 176.300 -0.001 0.000 1.093 59 D CA 0.037 54.033 54.000 -0.006 0.000 0.850 59 D CB 0.730 41.532 40.800 0.003 0.000 1.046 59 D HN 0.586 nan 8.370 nan 0.000 0.507 60 D N 0.419 120.821 120.400 0.003 0.000 3.076 60 D HA 0.151 4.791 4.640 0.000 0.000 0.301 60 D C 0.941 177.249 176.300 0.013 0.000 1.260 60 D CA -0.582 53.422 54.000 0.006 0.000 1.027 60 D CB -0.065 40.736 40.800 0.003 0.000 1.370 60 D HN 0.294 nan 8.370 nan 0.000 0.602 61 E N -0.297 119.912 120.200 0.015 0.000 2.268 61 E HA -0.079 4.271 4.350 0.000 0.000 0.195 61 E C 1.610 178.225 176.600 0.024 0.000 0.995 61 E CA 0.535 56.944 56.400 0.016 0.000 0.836 61 E CB -0.181 29.527 29.700 0.013 0.000 0.763 61 E HN 0.252 nan 8.360 nan 0.000 0.491 62 R N 1.088 121.618 120.500 0.050 0.000 2.120 62 R HA 0.048 4.389 4.340 0.000 0.000 0.234 62 R C 0.625 176.950 176.300 0.042 0.000 1.123 62 R CA 0.668 56.824 56.100 0.093 0.000 0.975 62 R CB -0.192 30.251 30.300 0.239 0.000 0.866 62 R HN -0.017 nan 8.270 nan 0.000 0.446 63 S N 0.927 116.645 115.700 0.030 0.000 2.629 63 S HA -0.006 4.465 4.470 0.000 0.000 0.302 63 S C 0.104 174.689 174.600 -0.026 0.000 1.244 63 S CA 0.375 58.571 58.200 -0.007 0.000 1.098 63 S CB 0.573 63.772 63.200 -0.001 0.000 0.858 63 S HN 0.222 nan 8.310 nan 0.000 0.502 64 T N 1.904 116.424 114.554 -0.056 0.000 2.896 64 T HA 0.741 5.091 4.350 0.000 0.000 0.297 64 T C -1.096 173.580 174.700 -0.040 0.000 1.108 64 T CA -0.421 61.649 62.100 -0.050 0.000 1.004 64 T CB 1.493 70.317 68.868 -0.073 0.000 1.159 64 T HN 0.663 nan 8.240 nan 0.000 0.499 65 A N 2.136 124.945 122.820 -0.018 0.000 2.469 65 A HA 0.892 5.212 4.320 0.000 0.000 0.299 65 A C -1.163 176.413 177.584 -0.014 0.000 1.098 65 A CA -0.696 51.340 52.037 -0.002 0.000 0.737 65 A CB 2.110 21.141 19.000 0.052 0.000 1.312 65 A HN 0.781 nan 8.150 nan 0.000 0.414 66 Q N 0.004 119.799 119.800 -0.008 0.000 2.281 66 Q HA 0.445 4.785 4.340 0.000 0.000 0.263 66 Q C -2.064 173.948 176.000 0.020 0.000 0.989 66 Q CA -0.463 55.330 55.803 -0.018 0.000 0.852 66 Q CB 1.066 29.776 28.738 -0.046 0.000 1.337 66 Q HN 0.830 nan 8.270 nan 0.000 0.418 67 Y N 3.102 123.344 120.300 -0.098 0.000 2.425 67 Y HA 0.396 4.947 4.550 0.000 0.000 0.331 67 Y C -0.710 175.170 175.900 -0.033 0.000 1.157 67 Y CA 0.234 58.312 58.100 -0.037 0.000 1.372 67 Y CB 0.940 39.361 38.460 -0.066 0.000 1.253 67 Y HN 0.688 nan 8.280 nan 0.000 0.536 68 D N 3.775 123.661 120.400 -0.856 0.000 2.471 68 D HA 0.115 4.756 4.640 0.000 0.000 0.245 68 D C 0.428 176.137 176.300 -0.986 0.000 1.116 68 D CA 0.020 53.596 54.000 -0.706 0.000 0.853 68 D CB 1.590 42.182 40.800 -0.347 0.000 1.123 68 D HN 0.679 nan 8.370 nan 0.000 0.540 69 S N 3.984 119.262 115.700 -0.702 0.000 2.387 69 S HA -0.146 4.325 4.470 0.000 0.000 0.226 69 S C 1.723 176.259 174.600 -0.107 0.000 1.026 69 S CA 0.671 58.706 58.200 -0.275 0.000 0.972 69 S CB 0.034 63.279 63.200 0.076 0.000 0.814 69 S HN 0.517 nan 8.310 nan 0.000 0.477 70 K N 1.319 121.651 120.400 -0.113 0.000 1.969 70 K HA -0.155 4.165 4.320 0.000 0.000 0.216 70 K C 1.246 177.828 176.600 -0.030 0.000 1.048 70 K CA 2.029 58.287 56.287 -0.049 0.000 0.948 70 K CB -0.429 32.041 32.500 -0.051 0.000 0.726 70 K HN 0.385 nan 8.250 nan 0.000 0.442 71 D N 0.873 121.239 120.400 -0.056 0.000 2.349 71 D HA -0.046 4.594 4.640 0.000 0.000 0.224 71 D C -0.572 175.764 176.300 0.060 0.000 1.029 71 D CA 0.431 54.442 54.000 0.019 0.000 0.879 71 D CB 0.142 40.947 40.800 0.009 0.000 0.906 71 D HN 0.325 nan 8.370 nan 0.000 0.528 72 E N 0.079 120.262 120.200 -0.027 0.000 2.240 72 E HA -0.203 4.147 4.350 0.000 0.000 0.194 72 E C -0.218 176.428 176.600 0.077 0.000 1.385 72 E CA 0.065 56.507 56.400 0.070 0.000 0.686 72 E CB -1.785 28.022 29.700 0.179 0.000 1.125 72 E HN 0.469 nan 8.360 nan 0.000 0.359 73 C N -1.961 117.269 119.300 -0.117 0.000 3.291 73 C HA 0.819 5.279 4.460 0.000 0.000 0.316 73 C C -0.134 174.809 174.990 -0.078 0.000 1.391 73 C CA -1.234 57.675 59.018 -0.182 0.000 1.394 73 C CB 1.302 28.708 27.740 -0.557 0.000 1.744 73 C HN 0.345 nan 8.230 nan 0.000 0.461 74 I N 2.166 122.697 120.570 -0.065 0.000 2.362 74 I HA 0.314 4.484 4.170 0.000 0.000 0.289 74 I C -0.562 175.481 176.117 -0.123 0.000 0.994 74 I CA -0.182 61.127 61.300 0.014 0.000 1.158 74 I CB 1.078 39.161 38.000 0.139 0.000 1.315 74 I HN 0.684 nan 8.210 nan 0.000 0.451 75 N N 5.512 124.154 118.700 -0.096 0.000 2.420 75 N HA 0.354 5.094 4.740 0.000 0.000 0.249 75 N C -0.896 174.583 175.510 -0.050 0.000 1.033 75 N CA -0.402 52.593 53.050 -0.093 0.000 0.944 75 N CB 1.498 39.933 38.487 -0.085 0.000 1.113 75 N HN 0.236 nan 8.380 nan 0.000 0.502 76 V N 2.162 122.043 119.914 -0.056 0.000 2.472 76 V HA 0.403 4.523 4.120 0.000 0.000 0.290 76 V C 0.156 176.212 176.094 -0.062 0.000 1.037 76 V CA -0.656 61.616 62.300 -0.047 0.000 0.908 76 V CB 1.486 33.279 31.823 -0.051 0.000 0.985 76 V HN 0.585 nan 8.190 nan 0.000 0.454 77 K N 3.154 123.489 120.400 -0.108 0.000 2.443 77 K HA 0.798 5.118 4.320 0.000 0.000 0.252 77 K C -2.080 174.406 176.600 -0.189 0.000 0.933 77 K CA -0.425 55.724 56.287 -0.230 0.000 0.792 77 K CB 2.242 34.561 32.500 -0.301 0.000 1.185 77 K HN 0.518 nan 8.250 nan 0.000 0.425 78 V N 2.122 121.930 119.914 -0.176 0.000 2.851 78 V HA 0.490 4.610 4.120 0.000 0.000 0.307 78 V C -0.576 175.508 176.094 -0.017 0.000 1.129 78 V CA -1.121 61.128 62.300 -0.086 0.000 0.932 78 V CB 1.703 33.422 31.823 -0.175 0.000 1.024 78 V HN 0.956 nan 8.190 nan 0.000 0.426 79 A N 3.891 126.716 122.820 0.007 0.000 2.354 79 A HA 0.565 4.885 4.320 0.000 0.000 0.269 79 A C 0.243 177.678 177.584 -0.248 0.000 1.109 79 A CA -0.415 51.504 52.037 -0.198 0.000 0.800 79 A CB 0.248 19.110 19.000 -0.230 0.000 1.045 79 A HN 0.808 nan 8.150 nan 0.000 0.489 80 K N 1.626 121.830 120.400 -0.327 0.000 2.382 80 K HA 0.056 4.377 4.320 0.000 0.000 0.275 80 K C 0.926 177.464 176.600 -0.103 0.000 1.009 80 K CA -0.439 55.730 56.287 -0.196 0.000 0.970 80 K CB 0.636 33.031 32.500 -0.175 0.000 0.934 80 K HN 0.621 nan 8.250 nan 0.000 0.479 81 L N 3.196 124.415 121.223 -0.007 0.000 2.021 81 L HA -0.239 4.102 4.340 0.000 0.000 0.215 81 L C -0.243 176.611 176.870 -0.026 0.000 1.074 81 L CA 2.069 56.903 54.840 -0.009 0.000 0.760 81 L CB -0.360 41.717 42.059 0.029 0.000 0.889 81 L HN 0.611 nan 8.230 nan 0.000 0.433 82 N N 0.037 118.735 118.700 -0.004 0.000 2.476 82 N HA 0.209 4.950 4.740 0.000 0.000 0.257 82 N C -0.959 174.530 175.510 -0.035 0.000 0.970 82 N CA -0.463 52.573 53.050 -0.024 0.000 0.938 82 N CB 1.093 39.567 38.487 -0.022 0.000 1.144 82 N HN 0.100 nan 8.380 nan 0.000 0.500 83 K N 1.768 122.124 120.400 -0.073 0.000 2.518 83 K HA -0.089 4.231 4.320 0.000 0.000 0.276 83 K C 0.104 176.682 176.600 -0.037 0.000 0.974 83 K CA 0.329 56.563 56.287 -0.088 0.000 0.986 83 K CB 0.262 32.701 32.500 -0.102 0.000 0.901 83 K HN 0.604 nan 8.250 nan 0.000 0.497 84 N N 0.849 119.536 118.700 -0.021 0.000 2.863 84 N HA -0.223 4.517 4.740 0.000 0.000 0.245 84 N C -0.795 174.752 175.510 0.063 0.000 1.001 84 N CA 1.284 54.349 53.050 0.024 0.000 0.901 84 N CB -1.027 37.467 38.487 0.011 0.000 1.124 84 N HN 0.765 nan 8.380 nan 0.000 0.582 85 E N 0.480 120.722 120.200 0.070 0.000 2.180 85 E HA 0.082 4.432 4.350 0.000 0.000 0.283 85 E C -0.505 176.255 176.600 0.267 0.000 1.061 85 E CA -0.520 55.934 56.400 0.090 0.000 0.861 85 E CB 0.289 29.986 29.700 -0.005 0.000 1.056 85 E HN 0.165 nan 8.360 nan 0.000 0.407 86 Y N 5.428 125.803 120.300 0.125 0.000 2.465 86 Y HA 0.162 4.713 4.550 0.000 0.000 0.331 86 Y C -1.165 174.946 175.900 0.351 0.000 1.102 86 Y CA -0.182 58.054 58.100 0.226 0.000 1.358 86 Y CB 0.257 38.794 38.460 0.128 0.000 1.213 86 Y HN 0.408 nan 8.280 nan 0.000 0.525 87 F N 6.016 125.604 119.950 -0.603 0.000 2.405 87 F HA 0.241 4.768 4.527 0.000 0.000 0.355 87 F C 0.146 175.550 175.800 -0.659 0.000 1.121 87 F CA -1.213 56.592 58.000 -0.326 0.000 1.112 87 F CB 0.703 39.639 39.000 -0.106 0.000 1.126 87 F HN 0.479 nan 8.300 nan 0.000 0.481 88 E N 2.200 122.318 120.200 -0.137 0.000 2.331 88 E HA 0.144 4.494 4.350 0.000 0.000 0.272 88 E C -0.525 176.110 176.600 0.058 0.000 1.036 88 E CA -0.354 56.064 56.400 0.030 0.000 0.864 88 E CB 0.761 30.574 29.700 0.188 0.000 1.035 88 E HN 0.592 nan 8.360 nan 0.000 0.408 89 D N 1.473 121.935 120.400 0.103 0.000 2.723 89 D HA -0.182 4.458 4.640 0.000 0.000 0.236 89 D C 0.800 177.149 176.300 0.081 0.000 1.138 89 D CA 0.512 54.564 54.000 0.087 0.000 0.676 89 D CB -1.528 39.311 40.800 0.064 0.000 1.069 89 D HN 0.535 nan 8.370 nan 0.000 0.430 90 L N 0.189 121.472 121.223 0.100 0.000 2.362 90 L HA -0.125 4.215 4.340 0.000 0.000 0.219 90 L C 2.041 178.971 176.870 0.100 0.000 1.134 90 L CA 1.336 56.255 54.840 0.132 0.000 0.807 90 L CB -0.251 41.904 42.059 0.160 0.000 0.927 90 L HN 0.158 nan 8.230 nan 0.000 0.447 91 D N 0.156 120.601 120.400 0.075 0.000 2.319 91 D HA -0.020 4.620 4.640 0.000 0.000 0.230 91 D C 0.585 176.892 176.300 0.012 0.000 1.094 91 D CA 0.175 54.198 54.000 0.039 0.000 0.856 91 D CB 0.068 40.895 40.800 0.044 0.000 0.915 91 D HN 0.288 nan 8.370 nan 0.000 0.517 92 L N 1.091 122.329 121.223 0.024 0.000 2.371 92 L HA 0.273 4.614 4.340 0.000 0.000 0.262 92 L C -1.713 175.165 176.870 0.013 0.000 1.054 92 L CA -1.850 52.995 54.840 0.009 0.000 0.924 92 L CB 1.720 43.791 42.059 0.019 0.000 1.295 92 L HN -0.318 nan 8.230 nan 0.000 0.441 93 P HA -0.228 nan 4.420 nan 0.000 0.217 93 P C 1.761 179.114 177.300 0.088 0.000 1.151 93 P CA 1.367 64.469 63.100 0.002 0.000 0.849 93 P CB 0.281 31.871 31.700 -0.184 0.000 0.787 94 T N -0.922 113.651 114.554 0.032 0.000 2.652 94 T HA -0.201 4.149 4.350 0.000 0.000 0.267 94 T C 1.923 176.640 174.700 0.028 0.000 1.039 94 T CA 1.505 63.625 62.100 0.033 0.000 1.153 94 T CB -0.609 68.267 68.868 0.015 0.000 0.863 94 T HN -0.077 nan 8.240 nan 0.000 0.428 95 K N 0.532 120.941 120.400 0.014 0.000 2.020 95 K HA -0.032 4.288 4.320 0.000 0.000 0.212 95 K C 2.384 178.967 176.600 -0.029 0.000 1.050 95 K CA 1.493 57.776 56.287 -0.006 0.000 0.929 95 K CB -0.773 31.721 32.500 -0.009 0.000 0.714 95 K HN 0.453 nan 8.250 nan 0.000 0.443 96 L N 0.601 121.806 121.223 -0.030 0.000 2.291 96 L HA -0.074 4.267 4.340 0.000 0.000 0.214 96 L C 1.570 178.372 176.870 -0.112 0.000 1.120 96 L CA 0.257 55.019 54.840 -0.129 0.000 0.799 96 L CB -0.167 41.799 42.059 -0.155 0.000 0.925 96 L HN 0.069 nan 8.230 nan 0.000 0.446 97 L N 0.000 121.219 121.223 -0.007 0.000 2.949 97 L HA 0.000 4.340 4.340 0.000 0.000 0.249 97 L CA 0.000 54.843 54.840 0.006 0.000 0.813 97 L CB 0.000 42.116 42.059 0.095 0.000 0.961 97 L HN 0.000 nan 8.230 nan 0.000 0.502