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 1bwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNVIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 0.808 120.629 119.800 0.036 0.000 2.333 2 Q HA 0.705 5.045 4.340 0.000 0.000 0.267 2 Q C -1.509 174.516 176.000 0.041 0.000 1.012 2 Q CA -0.787 55.038 55.803 0.036 0.000 0.824 2 Q CB 2.224 30.986 28.738 0.041 0.000 1.290 2 Q HN 0.374 nan 8.270 nan 0.000 0.449 3 V N 2.842 122.778 119.914 0.037 0.000 2.540 3 V HA 0.638 4.758 4.120 0.000 0.000 0.302 3 V C -0.932 175.190 176.094 0.047 0.000 1.035 3 V CA -0.102 62.223 62.300 0.043 0.000 0.873 3 V CB 1.957 33.796 31.823 0.026 0.000 0.992 3 V HN 0.904 nan 8.190 nan 0.000 0.428 4 T N 5.339 119.942 114.554 0.083 0.000 2.936 4 T HA 0.551 4.901 4.350 0.000 0.000 0.282 4 T C -0.159 174.561 174.700 0.033 0.000 1.003 4 T CA -0.540 61.614 62.100 0.090 0.000 1.005 4 T CB 1.272 70.281 68.868 0.236 0.000 1.097 4 T HN 0.588 nan 8.240 nan 0.000 0.532 5 L N 2.720 123.842 121.223 -0.167 0.000 3.017 5 L HA 0.371 4.711 4.340 0.000 0.000 0.255 5 L C 0.489 177.146 176.870 -0.355 0.000 1.247 5 L CA 0.036 54.731 54.840 -0.241 0.000 1.038 5 L CB -0.860 41.029 42.059 -0.283 0.000 1.380 5 L HN 0.762 nan 8.230 nan 0.000 0.548 6 W N 0.022 121.312 121.300 -0.017 0.000 2.800 6 W HA 0.109 4.769 4.660 -0.001 0.000 0.249 6 W C 0.879 177.382 176.519 -0.026 0.000 1.294 6 W CA -0.026 57.307 57.345 -0.020 0.000 1.402 6 W CB 0.168 29.620 29.460 -0.015 0.000 1.126 6 W HN 0.196 nan 8.180 nan 0.000 0.652 7 Q N -0.286 119.590 119.800 0.128 0.000 2.495 7 Q HA 0.358 4.698 4.340 0.000 0.000 0.287 7 Q C -0.051 175.948 176.000 -0.001 0.000 1.078 7 Q CA -1.326 54.514 55.803 0.062 0.000 0.793 7 Q CB 1.517 30.298 28.738 0.071 0.000 1.459 7 Q HN -0.285 nan 8.270 nan 0.000 0.422 8 R N 2.198 122.677 120.500 -0.036 0.000 2.523 8 R HA 0.032 4.372 4.340 0.000 0.000 0.281 8 R C -2.123 174.160 176.300 -0.028 0.000 0.969 8 R CA -0.698 55.365 56.100 -0.061 0.000 1.093 8 R CB -0.455 29.775 30.300 -0.118 0.000 0.917 8 R HN 0.393 nan 8.270 nan 0.000 0.408 9 P HA 0.172 nan 4.420 nan 0.000 0.256 9 P C -0.450 176.863 177.300 0.023 0.000 1.689 9 P CA 0.067 63.167 63.100 0.001 0.000 1.124 9 P CB 0.265 31.959 31.700 -0.010 0.000 1.766 10 L N 3.096 124.339 121.223 0.034 0.000 2.334 10 L HA 0.650 4.990 4.340 0.000 0.000 0.275 10 L C 0.418 177.325 176.870 0.061 0.000 1.036 10 L CA -0.979 53.906 54.840 0.074 0.000 0.807 10 L CB 2.094 44.203 42.059 0.083 0.000 1.231 10 L HN 0.086 nan 8.230 nan 0.000 0.438 11 V N 0.798 120.754 119.914 0.070 0.000 3.078 11 V HA 0.465 4.585 4.120 0.000 0.000 0.311 11 V C -0.393 175.726 176.094 0.042 0.000 1.138 11 V CA -0.316 62.010 62.300 0.042 0.000 1.007 11 V CB 2.960 34.795 31.823 0.019 0.000 1.045 11 V HN 0.815 nan 8.190 nan 0.000 0.432 12 T N 5.802 120.376 114.554 0.033 0.000 2.806 12 T HA 0.600 4.950 4.350 0.000 0.000 0.290 12 T C -0.242 174.466 174.700 0.013 0.000 0.966 12 T CA 0.049 62.163 62.100 0.023 0.000 1.060 12 T CB 0.472 69.355 68.868 0.025 0.000 0.927 12 T HN 0.667 nan 8.240 nan 0.000 0.485 13 I N -0.278 120.289 120.570 -0.004 0.000 2.646 13 I HA 0.714 4.884 4.170 0.000 0.000 0.299 13 I C -0.556 175.550 176.117 -0.019 0.000 1.036 13 I CA -1.207 60.086 61.300 -0.012 0.000 1.074 13 I CB 2.094 40.076 38.000 -0.031 0.000 1.258 13 I HN 0.365 nan 8.210 nan 0.000 0.430 14 K N 6.011 126.402 120.400 -0.015 0.000 2.274 14 K HA 0.727 5.047 4.320 0.000 0.000 0.262 14 K C -1.656 174.925 176.600 -0.032 0.000 0.961 14 K CA -0.613 55.661 56.287 -0.022 0.000 0.833 14 K CB 1.430 33.923 32.500 -0.011 0.000 1.102 14 K HN 0.758 nan 8.250 nan 0.000 0.436 15 I N 1.364 121.905 120.570 -0.048 0.000 2.534 15 I HA 0.370 4.540 4.170 0.000 0.000 0.288 15 I C 0.556 176.632 176.117 -0.068 0.000 1.077 15 I CA -0.799 60.464 61.300 -0.062 0.000 1.051 15 I CB 2.079 40.026 38.000 -0.089 0.000 1.234 15 I HN 0.754 nan 8.210 nan 0.000 0.425 16 G N 3.578 112.341 108.800 -0.062 0.000 2.249 16 G HA2 0.075 4.035 3.960 0.000 0.000 0.273 16 G HA3 0.075 4.035 3.960 0.000 0.000 0.273 16 G C 1.060 175.933 174.900 -0.044 0.000 1.036 16 G CA 0.501 45.565 45.100 -0.061 0.000 0.824 16 G HN 2.139 nan 8.290 nan 0.000 0.504 17 G N -2.047 106.733 108.800 -0.034 0.000 2.168 17 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 17 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 17 G C 0.208 175.091 174.900 -0.029 0.000 0.977 17 G CA 1.280 46.364 45.100 -0.026 0.000 0.659 17 G HN 1.181 nan 8.290 nan 0.000 0.533 18 Q N -0.795 118.982 119.800 -0.039 0.000 2.306 18 Q HA 0.733 5.073 4.340 0.000 0.000 0.265 18 Q C -0.017 175.960 176.000 -0.038 0.000 1.022 18 Q CA -0.820 54.960 55.803 -0.039 0.000 0.853 18 Q CB 1.842 30.549 28.738 -0.052 0.000 1.327 18 Q HN 0.329 nan 8.270 nan 0.000 0.449 19 L N 2.227 123.432 121.223 -0.030 0.000 2.295 19 L HA 0.560 4.900 4.340 0.000 0.000 0.285 19 L C -0.137 176.713 176.870 -0.034 0.000 1.035 19 L CA -0.741 54.084 54.840 -0.026 0.000 0.806 19 L CB 0.613 42.664 42.059 -0.013 0.000 1.214 19 L HN 0.362 nan 8.230 nan 0.000 0.426 20 K N 2.277 122.652 120.400 -0.042 0.000 2.378 20 K HA 0.555 4.875 4.320 0.000 0.000 0.244 20 K C -0.810 175.769 176.600 -0.035 0.000 1.039 20 K CA -0.779 55.474 56.287 -0.057 0.000 0.863 20 K CB 2.270 34.706 32.500 -0.107 0.000 1.326 20 K HN 0.664 nan 8.250 nan 0.000 0.460 21 E N -0.380 119.804 120.200 -0.028 0.000 2.263 21 E HA 0.813 5.163 4.350 0.000 0.000 0.264 21 E C -1.114 175.469 176.600 -0.028 0.000 0.923 21 E CA -1.255 55.160 56.400 0.024 0.000 0.802 21 E CB 2.143 31.906 29.700 0.105 0.000 1.228 21 E HN 0.516 nan 8.360 nan 0.000 0.417 22 A N 1.274 124.132 122.820 0.064 0.000 2.594 22 A HA 0.543 4.864 4.320 0.000 0.000 0.291 22 A C -1.834 175.886 177.584 0.226 0.000 1.105 22 A CA -0.815 51.244 52.037 0.037 0.000 0.694 22 A CB 1.573 20.535 19.000 -0.064 0.000 1.291 22 A HN 0.459 nan 8.150 nan 0.000 0.410 23 L N 0.777 122.165 121.223 0.276 0.000 2.289 23 L HA 0.566 4.906 4.340 0.000 0.000 0.285 23 L C -0.697 176.225 176.870 0.087 0.000 1.049 23 L CA -0.305 54.659 54.840 0.206 0.000 0.804 23 L CB 0.991 43.220 42.059 0.284 0.000 1.195 23 L HN 0.587 nan 8.230 nan 0.000 0.428 24 L N 4.755 126.005 121.223 0.044 0.000 2.325 24 L HA 0.282 4.622 4.340 0.000 0.000 0.284 24 L C -0.421 176.450 176.870 0.001 0.000 1.089 24 L CA -0.036 54.810 54.840 0.010 0.000 0.836 24 L CB 0.410 42.465 42.059 -0.008 0.000 1.184 24 L HN 0.539 nan 8.230 nan 0.000 0.444 25 D N 1.952 122.350 120.400 -0.002 0.000 2.446 25 D HA 0.093 4.733 4.640 0.000 0.000 0.251 25 D C 1.200 177.488 176.300 -0.020 0.000 1.137 25 D CA -0.357 53.638 54.000 -0.008 0.000 0.890 25 D CB 1.491 42.294 40.800 0.004 0.000 1.071 25 D HN 0.593 nan 8.370 nan 0.000 0.528 26 T N -0.164 114.373 114.554 -0.029 0.000 3.007 26 T HA -0.011 4.339 4.350 0.000 0.000 0.270 26 T C 1.606 176.286 174.700 -0.033 0.000 1.107 26 T CA 0.860 62.942 62.100 -0.031 0.000 1.118 26 T CB 0.069 68.914 68.868 -0.038 0.000 0.889 26 T HN 0.299 nan 8.240 nan 0.000 0.506 27 G N 0.446 109.225 108.800 -0.036 0.000 3.042 27 G HA2 0.531 4.492 3.960 0.000 0.000 0.212 27 G HA3 0.531 4.492 3.960 0.000 0.000 0.212 27 G C 0.423 175.303 174.900 -0.034 0.000 1.166 27 G CA 0.013 45.091 45.100 -0.037 0.000 0.767 27 G HN 0.805 nan 8.290 nan 0.000 0.546 28 A N 0.493 123.295 122.820 -0.029 0.000 2.274 28 A HA 0.523 4.843 4.320 0.000 0.000 0.309 28 A C 0.699 178.267 177.584 -0.027 0.000 1.226 28 A CA -0.463 51.556 52.037 -0.031 0.000 0.853 28 A CB 0.781 19.766 19.000 -0.025 0.000 1.146 28 A HN 0.059 nan 8.150 nan 0.000 0.518 29 D N 0.938 121.320 120.400 -0.030 0.000 2.149 29 D HA -0.026 4.614 4.640 0.000 0.000 0.201 29 D C -0.122 176.168 176.300 -0.016 0.000 0.972 29 D CA 1.437 55.424 54.000 -0.021 0.000 0.835 29 D CB 0.271 41.059 40.800 -0.020 0.000 0.966 29 D HN 0.568 nan 8.370 nan 0.000 0.476 30 D N -0.587 119.801 120.400 -0.021 0.000 2.374 30 D HA 0.278 4.918 4.640 0.000 0.000 0.239 30 D C -0.391 175.897 176.300 -0.018 0.000 0.991 30 D CA -0.307 53.684 54.000 -0.015 0.000 0.960 30 D CB 1.703 42.495 40.800 -0.014 0.000 1.284 30 D HN -0.279 nan 8.370 nan 0.000 0.512 31 T N 0.512 115.057 114.554 -0.015 0.000 2.806 31 T HA 0.479 4.829 4.350 0.000 0.000 0.290 31 T C -0.144 174.538 174.700 -0.030 0.000 0.966 31 T CA -0.449 61.636 62.100 -0.024 0.000 1.060 31 T CB 0.821 69.676 68.868 -0.023 0.000 0.927 31 T HN 0.008 nan 8.240 nan 0.000 0.485 32 V N 5.009 124.897 119.914 -0.044 0.000 2.588 32 V HA 0.556 4.676 4.120 0.000 0.000 0.304 32 V C -0.415 175.629 176.094 -0.083 0.000 1.042 32 V CA -0.893 61.376 62.300 -0.052 0.000 0.877 32 V CB 1.715 33.509 31.823 -0.047 0.000 0.996 32 V HN 0.721 nan 8.190 nan 0.000 0.425 33 L N 2.257 123.424 121.223 -0.094 0.000 2.341 33 L HA 0.636 4.976 4.340 0.000 0.000 0.267 33 L C 0.212 177.005 176.870 -0.129 0.000 1.009 33 L CA -0.762 53.998 54.840 -0.134 0.000 0.819 33 L CB 2.068 44.045 42.059 -0.136 0.000 1.323 33 L HN 0.530 nan 8.230 nan 0.000 0.425 34 E N 1.209 121.316 120.200 -0.156 0.000 2.410 34 E HA 0.042 4.392 4.350 0.000 0.000 0.255 34 E C -0.414 176.117 176.600 -0.115 0.000 1.194 34 E CA -0.206 56.120 56.400 -0.124 0.000 0.955 34 E CB 0.647 30.270 29.700 -0.129 0.000 0.988 34 E HN 0.308 nan 8.360 nan 0.000 0.461 35 E N 1.247 121.390 120.200 -0.094 0.000 2.529 35 E HA -0.031 4.319 4.350 0.000 0.000 0.259 35 E C -0.038 176.503 176.600 -0.097 0.000 0.966 35 E CA 0.782 57.126 56.400 -0.094 0.000 0.937 35 E CB 0.292 29.948 29.700 -0.074 0.000 0.923 35 E HN 0.365 nan 8.360 nan 0.000 0.468 36 M N 1.239 120.773 119.600 -0.110 0.000 2.426 36 M HA 0.079 4.559 4.480 0.000 0.000 0.289 36 M C -1.163 175.065 176.300 -0.121 0.000 1.168 36 M CA -0.447 54.783 55.300 -0.117 0.000 0.933 36 M CB 1.765 34.275 32.600 -0.150 0.000 1.750 36 M HN 0.320 nan 8.290 nan 0.000 0.494 37 S N 4.591 120.237 115.700 -0.091 0.000 2.414 37 S HA 0.500 4.971 4.470 0.000 0.000 0.290 37 S C -0.618 173.914 174.600 -0.114 0.000 1.160 37 S CA -0.510 57.650 58.200 -0.066 0.000 1.069 37 S CB -0.556 62.624 63.200 -0.032 0.000 1.012 37 S HN 0.571 nan 8.310 nan 0.000 0.510 38 L N 4.611 125.737 121.223 -0.161 0.000 2.329 38 L HA 0.570 4.910 4.340 0.000 0.000 0.279 38 L C -1.948 174.953 176.870 0.053 0.000 1.014 38 L CA -2.309 52.385 54.840 -0.245 0.000 0.814 38 L CB 1.776 43.305 42.059 -0.883 0.000 1.257 38 L HN 0.433 nan 8.230 nan 0.000 0.424 39 P HA 0.494 nan 4.420 nan 0.000 0.276 39 P C -0.057 177.441 177.300 0.330 0.000 1.244 39 P CA 0.145 63.351 63.100 0.177 0.000 0.801 39 P CB 1.608 33.363 31.700 0.092 0.000 1.006 40 G N 1.066 110.045 108.800 0.299 0.000 2.373 40 G HA2 0.045 4.005 3.960 0.000 0.000 0.634 40 G HA3 0.045 4.005 3.960 0.000 0.000 0.634 40 G C -0.970 174.064 174.900 0.224 0.000 1.267 40 G CA -0.564 44.694 45.100 0.263 0.000 1.008 40 G HN 0.902 nan 8.290 nan 0.000 0.497 41 R N -0.302 120.253 120.500 0.092 0.000 2.528 41 R HA 0.818 5.158 4.340 0.000 0.000 0.271 41 R C 0.242 176.468 176.300 -0.123 0.000 1.056 41 R CA -0.155 55.892 56.100 -0.088 0.000 1.117 41 R CB 0.909 31.153 30.300 -0.093 0.000 1.085 41 R HN 1.394 nan 8.270 nan 0.000 0.530 42 W N -1.053 120.043 121.300 -0.340 0.000 3.248 42 W HA 0.480 5.141 4.660 0.001 0.000 0.311 42 W C -1.727 174.643 176.519 -0.249 0.000 1.258 42 W CA -1.120 55.942 57.345 -0.471 0.000 1.191 42 W CB 0.969 29.874 29.460 -0.925 0.000 1.389 42 W HN 0.489 nan 8.180 nan 0.000 0.561 43 K N 2.857 123.373 120.400 0.193 0.000 2.221 43 K HA 0.441 4.761 4.320 0.000 0.000 0.258 43 K C -2.405 174.385 176.600 0.317 0.000 0.944 43 K CA -1.731 54.633 56.287 0.129 0.000 0.823 43 K CB 2.475 35.002 32.500 0.046 0.000 1.113 43 K HN 0.002 nan 8.250 nan 0.000 0.431 44 P HA 0.045 nan 4.420 nan 0.000 0.276 44 P C -1.298 176.090 177.300 0.147 0.000 1.230 44 P CA -0.164 63.102 63.100 0.278 0.000 0.776 44 P CB 0.845 32.705 31.700 0.267 0.000 0.888 45 K N 2.125 122.596 120.400 0.117 0.000 2.469 45 K HA 0.735 5.055 4.320 0.000 0.000 0.268 45 K C -1.181 175.478 176.600 0.098 0.000 1.027 45 K CA -1.064 55.281 56.287 0.096 0.000 0.893 45 K CB 1.612 34.161 32.500 0.081 0.000 1.460 45 K HN 0.248 nan 8.250 nan 0.000 0.449 46 M N 1.989 121.664 119.600 0.125 0.000 2.535 46 M HA 0.518 4.998 4.480 0.000 0.000 0.314 46 M C -0.780 175.597 176.300 0.128 0.000 1.153 46 M CA -0.921 54.484 55.300 0.174 0.000 0.924 46 M CB 1.979 34.761 32.600 0.304 0.000 1.710 46 M HN 0.723 nan 8.290 nan 0.000 0.451 47 I N -1.296 119.274 120.570 0.000 0.000 3.002 47 I HA 1.027 5.197 4.170 0.000 0.000 0.310 47 I C -0.173 175.548 176.117 -0.659 0.000 1.087 47 I CA -0.900 60.271 61.300 -0.215 0.000 1.017 47 I CB 2.057 39.972 38.000 -0.142 0.000 1.226 47 I HN 0.638 nan 8.210 nan 0.000 0.443 48 G N 0.448 108.695 108.800 -0.922 0.000 2.441 48 G HA2 0.771 4.731 3.960 0.000 0.000 0.334 48 G HA3 0.771 4.731 3.960 0.000 0.000 0.334 48 G C -0.708 173.918 174.900 -0.457 0.000 1.161 48 G CA -0.567 43.854 45.100 -1.131 0.000 0.935 48 G HN 1.089 nan 8.290 nan 0.000 0.488 49 G N -1.063 107.553 108.800 -0.307 0.000 2.975 49 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 49 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 49 G C -0.996 173.851 174.900 -0.088 0.000 1.334 49 G CA -0.916 44.093 45.100 -0.151 0.000 0.843 49 G HN 0.659 nan 8.290 nan 0.000 0.548 50 I N 0.801 121.339 120.570 -0.052 0.000 2.474 50 I HA 0.396 4.566 4.170 0.000 0.000 0.287 50 I C 1.430 177.541 176.117 -0.010 0.000 1.048 50 I CA 1.663 62.949 61.300 -0.024 0.000 1.383 50 I CB 1.364 39.352 38.000 -0.021 0.000 1.412 50 I HN 1.067 nan 8.210 nan 0.000 0.531 51 G N 3.711 112.517 108.800 0.010 0.000 2.279 51 G HA2 -0.068 3.892 3.960 0.000 0.000 0.223 51 G HA3 -0.068 3.892 3.960 0.000 0.000 0.223 51 G C 0.373 175.302 174.900 0.049 0.000 1.015 51 G CA -0.147 44.966 45.100 0.022 0.000 0.621 51 G HN 1.415 nan 8.290 nan 0.000 0.506 52 G N -1.290 107.546 108.800 0.060 0.000 2.332 52 G HA2 0.502 4.462 3.960 0.000 0.000 0.265 52 G HA3 0.502 4.462 3.960 0.000 0.000 0.265 52 G C -1.264 173.725 174.900 0.148 0.000 1.329 52 G CA -0.092 45.101 45.100 0.155 0.000 0.949 52 G HN 0.942 nan 8.290 nan 0.000 0.476 53 F N 0.524 120.476 119.950 0.003 0.000 2.556 53 F HA 0.863 5.389 4.527 -0.001 0.000 0.327 53 F C 0.738 176.540 175.800 0.004 0.000 1.059 53 F CA -0.627 57.376 58.000 0.004 0.000 0.953 53 F CB 2.005 41.008 39.000 0.006 0.000 1.227 53 F HN 0.608 nan 8.300 nan 0.000 0.478 54 I N -0.762 119.882 120.570 0.123 0.000 2.802 54 I HA 0.577 4.747 4.170 0.000 0.000 0.298 54 I C -1.578 174.590 176.117 0.086 0.000 1.176 54 I CA -1.121 60.228 61.300 0.082 0.000 1.025 54 I CB 2.423 40.435 38.000 0.020 0.000 1.243 54 I HN 0.380 nan 8.210 nan 0.000 0.424 55 K N 3.323 123.766 120.400 0.071 0.000 2.143 55 K HA 0.786 5.106 4.320 0.000 0.000 0.272 55 K C -1.046 175.568 176.600 0.023 0.000 1.001 55 K CA -0.718 55.608 56.287 0.064 0.000 0.915 55 K CB 2.362 34.900 32.500 0.063 0.000 1.047 55 K HN 0.454 nan 8.250 nan 0.000 0.458 56 V N 2.249 122.176 119.914 0.020 0.000 3.188 56 V HA 0.421 4.541 4.120 0.000 0.000 0.305 56 V C -1.422 174.652 176.094 -0.034 0.000 1.232 56 V CA -0.994 61.294 62.300 -0.021 0.000 1.043 56 V CB 2.476 34.299 31.823 -0.001 0.000 1.068 56 V HN 0.711 nan 8.190 nan 0.000 0.439 57 R N 2.320 122.750 120.500 -0.117 0.000 2.393 57 R HA 0.541 4.881 4.340 0.000 0.000 0.310 57 R C -0.808 175.500 176.300 0.015 0.000 0.968 57 R CA -0.556 55.456 56.100 -0.145 0.000 0.867 57 R CB 1.784 31.648 30.300 -0.727 0.000 1.124 57 R HN 0.687 nan 8.270 nan 0.000 0.450 58 Q N 3.105 122.953 119.800 0.081 0.000 2.278 58 Q HA 0.225 4.565 4.340 0.000 0.000 0.257 58 Q C -1.447 174.610 176.000 0.095 0.000 0.928 58 Q CA -0.506 55.367 55.803 0.117 0.000 0.932 58 Q CB 0.850 29.645 28.738 0.096 0.000 1.221 58 Q HN 0.554 nan 8.270 nan 0.000 0.434 59 Y N 2.525 122.874 120.300 0.082 0.000 2.335 59 Y HA 0.295 4.845 4.550 -0.000 0.000 0.338 59 Y C -0.476 175.460 175.900 0.059 0.000 0.977 59 Y CA -0.639 57.516 58.100 0.092 0.000 1.114 59 Y CB 1.697 40.191 38.460 0.056 0.000 1.182 59 Y HN 0.682 nan 8.280 nan 0.000 0.463 60 D N 0.612 121.133 120.400 0.201 0.000 2.387 60 D HA 0.242 4.882 4.640 0.000 0.000 0.255 60 D C -0.211 176.160 176.300 0.117 0.000 1.081 60 D CA -0.444 53.632 54.000 0.127 0.000 0.994 60 D CB 0.866 41.714 40.800 0.082 0.000 1.127 60 D HN 0.440 nan 8.370 nan 0.000 0.513 61 Q N -0.207 119.640 119.800 0.078 0.000 2.434 61 Q HA -0.216 4.124 4.340 0.000 0.000 0.299 61 Q C -1.019 175.016 176.000 0.058 0.000 1.286 61 Q CA 0.247 56.085 55.803 0.059 0.000 0.872 61 Q CB -1.450 27.320 28.738 0.052 0.000 1.193 61 Q HN 0.517 nan 8.270 nan 0.000 0.466 62 I N -1.315 119.288 120.570 0.056 0.000 2.385 62 I HA 0.390 4.560 4.170 0.000 0.000 0.294 62 I C -0.340 175.782 176.117 0.008 0.000 0.988 62 I CA -0.838 60.478 61.300 0.027 0.000 1.265 62 I CB 0.680 38.682 38.000 0.003 0.000 1.388 62 I HN 0.277 nan 8.210 nan 0.000 0.480 63 L N 8.397 129.621 121.223 0.001 0.000 2.367 63 L HA 0.466 4.806 4.340 0.000 0.000 0.275 63 L C -0.692 176.171 176.870 -0.011 0.000 1.129 63 L CA -0.239 54.601 54.840 0.000 0.000 0.839 63 L CB 1.068 43.127 42.059 0.001 0.000 1.133 63 L HN 0.738 nan 8.230 nan 0.000 0.453 64 I N 3.836 124.403 120.570 -0.005 0.000 2.730 64 I HA 0.311 4.481 4.170 0.000 0.000 0.298 64 I C -1.005 175.117 176.117 0.007 0.000 1.089 64 I CA -0.488 60.806 61.300 -0.010 0.000 1.041 64 I CB 2.275 40.264 38.000 -0.018 0.000 1.235 64 I HN 0.614 nan 8.210 nan 0.000 0.423 65 E N 7.434 127.639 120.200 0.009 0.000 2.155 65 E HA 0.475 4.825 4.350 0.000 0.000 0.264 65 E C -1.285 175.337 176.600 0.036 0.000 0.886 65 E CA -0.455 55.964 56.400 0.032 0.000 0.752 65 E CB 2.120 31.836 29.700 0.027 0.000 1.133 65 E HN 0.403 nan 8.360 nan 0.000 0.414 66 I N 2.196 122.801 120.570 0.057 0.000 2.355 66 I HA 0.137 4.307 4.170 0.000 0.000 0.288 66 I C 0.265 176.425 176.117 0.073 0.000 0.999 66 I CA -0.734 60.584 61.300 0.030 0.000 1.163 66 I CB 1.459 39.451 38.000 -0.013 0.000 1.316 66 I HN 0.740 nan 8.210 nan 0.000 0.454 67 C N 5.826 125.169 119.300 0.072 0.000 4.165 67 C HA -0.203 4.257 4.460 0.000 0.000 0.299 67 C C 1.681 176.834 174.990 0.271 0.000 1.445 67 C CA 0.878 59.976 59.018 0.134 0.000 2.029 67 C CB -2.269 25.518 27.740 0.078 0.000 1.288 67 C HN 1.335 nan 8.230 nan 0.000 0.752 68 G N -0.730 108.168 108.800 0.164 0.000 2.225 68 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 68 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 68 G C -0.251 174.690 174.900 0.067 0.000 0.988 68 G CA 0.724 45.880 45.100 0.093 0.000 0.625 68 G HN 1.011 nan 8.290 nan 0.000 0.527 69 H N 1.261 120.332 119.070 0.002 0.000 2.580 69 H HA 0.598 5.155 4.556 0.000 0.000 0.322 69 H C 0.588 175.916 175.328 -0.000 0.000 1.082 69 H CA 0.001 56.050 56.048 0.002 0.000 1.383 69 H CB 0.857 30.621 29.762 0.004 0.000 1.450 69 H HN 0.320 nan 8.280 nan 0.000 0.505 70 K N 1.781 122.234 120.400 0.089 0.000 2.144 70 K HA 0.746 5.066 4.320 0.000 0.000 0.270 70 K C -0.487 176.148 176.600 0.058 0.000 1.005 70 K CA -0.681 55.639 56.287 0.056 0.000 0.932 70 K CB 1.476 33.992 32.500 0.027 0.000 1.021 70 K HN 0.691 nan 8.250 nan 0.000 0.462 71 A N 2.612 125.457 122.820 0.040 0.000 2.609 71 A HA 0.684 5.004 4.320 0.000 0.000 0.291 71 A C -1.414 176.183 177.584 0.021 0.000 1.096 71 A CA -0.767 51.289 52.037 0.032 0.000 0.684 71 A CB 1.109 20.127 19.000 0.031 0.000 1.282 71 A HN 0.643 nan 8.150 nan 0.000 0.412 72 I N 0.613 121.195 120.570 0.020 0.000 2.498 72 I HA 0.677 4.848 4.170 0.000 0.000 0.290 72 I C 0.551 176.680 176.117 0.021 0.000 1.032 72 I CA -0.099 61.212 61.300 0.019 0.000 1.073 72 I CB 2.338 40.351 38.000 0.021 0.000 1.251 72 I HN 1.037 nan 8.210 nan 0.000 0.426 73 G N 3.290 112.104 108.800 0.023 0.000 2.578 73 G HA2 0.327 4.288 3.960 0.000 0.000 0.302 73 G HA3 0.327 4.288 3.960 0.000 0.000 0.302 73 G C -1.319 173.605 174.900 0.040 0.000 1.243 73 G CA -0.355 44.762 45.100 0.028 0.000 0.843 73 G HN 0.331 nan 8.290 nan 0.000 0.486 74 T N 0.705 115.284 114.554 0.042 0.000 2.817 74 T HA 0.535 4.885 4.350 0.000 0.000 0.293 74 T C 0.241 174.971 174.700 0.050 0.000 0.964 74 T CA 0.083 62.220 62.100 0.061 0.000 1.085 74 T CB 1.081 69.983 68.868 0.056 0.000 0.921 74 T HN 1.427 nan 8.240 nan 0.000 0.502 75 V N 2.047 122.004 119.914 0.072 0.000 2.769 75 V HA 0.821 4.941 4.120 0.000 0.000 0.312 75 V C -1.352 174.797 176.094 0.092 0.000 1.061 75 V CA -1.152 61.173 62.300 0.042 0.000 0.931 75 V CB 1.653 33.465 31.823 -0.019 0.000 1.010 75 V HN 0.518 nan 8.190 nan 0.000 0.433 76 L N 4.253 125.504 121.223 0.047 0.000 2.329 76 L HA 0.782 5.122 4.340 0.000 0.000 0.279 76 L C -0.111 176.766 176.870 0.011 0.000 1.014 76 L CA -0.367 54.505 54.840 0.053 0.000 0.814 76 L CB 1.770 43.840 42.059 0.018 0.000 1.257 76 L HN 0.693 nan 8.230 nan 0.000 0.424 77 V N 1.929 121.852 119.914 0.015 0.000 2.604 77 V HA 1.018 5.138 4.120 0.000 0.000 0.305 77 V C 0.246 176.298 176.094 -0.070 0.000 1.043 77 V CA -0.248 62.023 62.300 -0.048 0.000 0.888 77 V CB 1.481 33.268 31.823 -0.059 0.000 0.995 77 V HN 0.924 nan 8.190 nan 0.000 0.429 78 G N 4.258 113.012 108.800 -0.076 0.000 2.340 78 G HA2 0.437 4.397 3.960 0.000 0.000 0.299 78 G HA3 0.437 4.397 3.960 0.000 0.000 0.299 78 G C -3.208 171.658 174.900 -0.057 0.000 1.291 78 G CA -0.539 44.520 45.100 -0.068 0.000 0.841 78 G HN 0.421 nan 8.290 nan 0.000 0.500 79 P HA 0.206 nan 4.420 nan 0.000 0.230 79 P C 0.178 177.465 177.300 -0.022 0.000 1.791 79 P CA 0.329 63.412 63.100 -0.029 0.000 1.020 79 P CB 0.044 31.735 31.700 -0.016 0.000 1.977 80 T N 1.792 116.326 114.554 -0.033 0.000 2.913 80 T HA 0.327 4.677 4.350 0.000 0.000 0.287 80 T C -1.475 173.225 174.700 -0.000 0.000 1.008 80 T CA -1.980 60.108 62.100 -0.020 0.000 1.067 80 T CB 0.685 69.530 68.868 -0.038 0.000 0.996 80 T HN -0.023 nan 8.240 nan 0.000 0.513 81 P HA 0.191 nan 4.420 nan 0.000 0.223 81 P C -0.516 176.895 177.300 0.185 0.000 1.151 81 P CA 0.572 63.725 63.100 0.089 0.000 0.787 81 P CB 0.117 31.871 31.700 0.090 0.000 0.788 82 F N -0.879 119.054 119.950 -0.027 0.000 2.641 82 F HA 0.356 4.883 4.527 0.000 0.000 0.308 82 F C -0.954 174.827 175.800 -0.030 0.000 1.105 82 F CA -1.405 56.579 58.000 -0.027 0.000 0.964 82 F CB 1.215 40.200 39.000 -0.025 0.000 1.294 82 F HN -0.406 nan 8.300 nan 0.000 0.442 83 N N 2.962 121.047 118.700 -1.025 0.000 2.470 83 N HA 0.394 5.134 4.740 0.000 0.000 0.268 83 N C -0.925 174.445 175.510 -0.233 0.000 1.136 83 N CA 0.054 52.790 53.050 -0.524 0.000 0.961 83 N CB 1.625 39.769 38.487 -0.572 0.000 1.067 83 N HN 0.459 nan 8.380 nan 0.000 0.468 84 V N 0.824 120.683 119.914 -0.093 0.000 2.604 84 V HA 0.569 4.689 4.120 0.000 0.000 0.305 84 V C -0.463 175.615 176.094 -0.026 0.000 1.043 84 V CA -0.897 61.402 62.300 -0.003 0.000 0.888 84 V CB 1.839 33.677 31.823 0.026 0.000 0.995 84 V HN 0.313 nan 8.190 nan 0.000 0.429 85 I N 5.243 125.807 120.570 -0.010 0.000 2.330 85 I HA 0.661 4.831 4.170 0.000 0.000 0.289 85 I C 0.908 177.017 176.117 -0.014 0.000 1.001 85 I CA 0.196 61.485 61.300 -0.019 0.000 1.193 85 I CB 0.762 38.751 38.000 -0.019 0.000 1.345 85 I HN 0.942 nan 8.210 nan 0.000 0.461 86 G N 5.414 114.204 108.800 -0.017 0.000 2.613 86 G HA2 0.414 4.374 3.960 0.000 0.000 0.303 86 G HA3 0.414 4.374 3.960 0.000 0.000 0.303 86 G C 0.782 175.673 174.900 -0.014 0.000 1.312 86 G CA -0.571 44.519 45.100 -0.016 0.000 1.036 86 G HN 0.571 nan 8.290 nan 0.000 0.513 87 R N 0.122 120.614 120.500 -0.013 0.000 2.159 87 R HA -0.144 4.197 4.340 0.000 0.000 0.237 87 R C 2.328 178.625 176.300 -0.006 0.000 1.131 87 R CA 1.449 57.544 56.100 -0.010 0.000 0.982 87 R CB -0.141 30.154 30.300 -0.009 0.000 0.868 87 R HN 0.683 nan 8.270 nan 0.000 0.453 88 N N 1.227 119.925 118.700 -0.004 0.000 2.223 88 N HA -0.191 4.549 4.740 0.000 0.000 0.185 88 N C 1.533 177.043 175.510 0.000 0.000 1.016 88 N CA 1.466 54.516 53.050 0.001 0.000 0.863 88 N CB -0.337 38.152 38.487 0.004 0.000 0.983 88 N HN 0.295 nan 8.380 nan 0.000 0.429 89 L N -0.241 120.979 121.223 -0.005 0.000 2.463 89 L HA 0.233 4.573 4.340 0.000 0.000 0.219 89 L C 2.274 179.137 176.870 -0.012 0.000 1.088 89 L CA -0.011 54.825 54.840 -0.006 0.000 0.849 89 L CB -0.085 41.968 42.059 -0.010 0.000 1.012 89 L HN 0.001 nan 8.230 nan 0.000 0.468 90 L N -0.112 121.101 121.223 -0.016 0.000 2.201 90 L HA -0.152 4.188 4.340 0.000 0.000 0.212 90 L C 2.672 179.532 176.870 -0.016 0.000 1.105 90 L CA 1.668 56.494 54.840 -0.023 0.000 0.775 90 L CB -0.880 41.167 42.059 -0.021 0.000 0.913 90 L HN 0.418 nan 8.230 nan 0.000 0.440 91 T N -3.898 110.653 114.554 -0.006 0.000 2.951 91 T HA -0.152 4.198 4.350 0.000 0.000 0.268 91 T C 1.744 176.447 174.700 0.006 0.000 1.073 91 T CA 0.678 62.778 62.100 0.001 0.000 1.134 91 T CB -0.115 68.756 68.868 0.005 0.000 0.884 91 T HN 0.373 nan 8.240 nan 0.000 0.479 92 Q N 0.860 120.663 119.800 0.006 0.000 2.187 92 Q HA 0.167 4.507 4.340 0.000 0.000 0.199 92 Q C 2.308 178.324 176.000 0.027 0.000 0.957 92 Q CA 1.094 56.907 55.803 0.017 0.000 0.857 92 Q CB -0.310 28.440 28.738 0.019 0.000 0.929 92 Q HN 0.808 nan 8.270 nan 0.000 0.453 93 I N -3.708 116.864 120.570 0.005 0.000 3.684 93 I HA 0.324 4.494 4.170 0.000 0.000 0.304 93 I C 0.769 176.884 176.117 -0.003 0.000 1.278 93 I CA 0.590 61.889 61.300 -0.001 0.000 1.272 93 I CB -0.160 37.764 38.000 -0.126 0.000 1.029 93 I HN 0.152 nan 8.210 nan 0.000 0.458 94 G N 1.565 110.368 108.800 0.004 0.000 2.171 94 G HA2 -0.288 3.672 3.960 0.000 0.000 0.238 94 G HA3 -0.288 3.672 3.960 0.000 0.000 0.238 94 G C 0.130 175.027 174.900 -0.006 0.000 1.039 94 G CA 0.029 45.135 45.100 0.011 0.000 0.759 94 G HN 0.608 nan 8.290 nan 0.000 0.501 95 C N 0.873 120.160 119.300 -0.021 0.000 2.435 95 C HA 0.835 5.296 4.460 0.000 0.000 0.375 95 C C 0.965 175.952 174.990 -0.005 0.000 1.281 95 C CA 0.732 59.735 59.018 -0.025 0.000 1.963 95 C CB 0.676 28.391 27.740 -0.042 0.000 2.490 95 C HN 0.594 nan 8.230 nan 0.000 0.557 96 T N 4.504 119.061 114.554 0.004 0.000 2.916 96 T HA 0.639 4.989 4.350 0.000 0.000 0.292 96 T C -1.330 173.389 174.700 0.031 0.000 1.064 96 T CA -0.461 61.651 62.100 0.020 0.000 1.011 96 T CB 1.297 70.179 68.868 0.023 0.000 1.152 96 T HN 0.629 nan 8.240 nan 0.000 0.510 97 L N 3.747 125.003 121.223 0.055 0.000 2.329 97 L HA 0.630 4.970 4.340 0.000 0.000 0.279 97 L C -0.773 176.186 176.870 0.149 0.000 1.014 97 L CA -0.364 54.526 54.840 0.083 0.000 0.814 97 L CB 1.401 43.504 42.059 0.074 0.000 1.257 97 L HN 0.599 nan 8.230 nan 0.000 0.424 98 N N 4.871 123.671 118.700 0.167 0.000 2.295 98 N HA 0.641 5.381 4.740 0.000 0.000 0.293 98 N C -1.315 174.376 175.510 0.301 0.000 1.040 98 N CA -0.209 52.948 53.050 0.178 0.000 0.840 98 N CB 2.471 41.002 38.487 0.074 0.000 1.468 98 N HN 0.448 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574