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 2bpy_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 1.062 120.879 119.800 0.030 0.000 2.290 2 Q HA 0.662 5.012 4.340 0.016 0.000 0.259 2 Q C -1.044 174.977 176.000 0.035 0.000 0.941 2 Q CA -0.663 55.158 55.803 0.030 0.000 0.912 2 Q CB 1.001 29.761 28.738 0.036 0.000 1.244 2 Q HN 0.404 nan 8.270 nan 0.000 0.441 3 I N 3.942 124.530 120.570 0.029 0.000 2.410 3 I HA 0.264 4.444 4.170 0.016 0.000 0.286 3 I C 0.220 176.355 176.117 0.029 0.000 1.009 3 I CA -0.787 60.532 61.300 0.031 0.000 1.111 3 I CB 1.899 39.908 38.000 0.016 0.000 1.262 3 I HN 0.696 nan 8.210 nan 0.000 0.443 4 T N 3.582 118.172 114.554 0.060 0.000 2.849 4 T HA 0.481 4.841 4.350 0.016 0.000 0.284 4 T C 0.467 175.151 174.700 -0.027 0.000 1.004 4 T CA -0.636 61.494 62.100 0.050 0.000 1.021 4 T CB 1.373 70.381 68.868 0.233 0.000 1.013 4 T HN 0.465 nan 8.240 nan 0.000 0.527 5 L N 0.140 121.233 121.223 -0.216 0.000 2.872 5 L HA 0.324 4.674 4.340 0.016 0.000 0.245 5 L C 0.904 177.600 176.870 -0.289 0.000 1.211 5 L CA -0.555 54.142 54.840 -0.239 0.000 1.013 5 L CB -0.374 41.525 42.059 -0.267 0.000 1.326 5 L HN 0.759 nan 8.230 nan 0.000 0.525 6 W N 0.712 122.008 121.300 -0.008 0.000 2.519 6 W HA -0.040 4.630 4.660 0.017 0.000 0.266 6 W C 1.380 177.894 176.519 -0.008 0.000 1.253 6 W CA 0.046 57.386 57.345 -0.009 0.000 1.274 6 W CB 0.183 29.640 29.460 -0.006 0.000 1.114 6 W HN 0.231 nan 8.180 nan 0.000 0.596 7 Q N 0.014 119.904 119.800 0.150 0.000 2.484 7 Q HA 0.419 4.769 4.340 0.016 0.000 0.285 7 Q C -0.483 175.537 176.000 0.033 0.000 1.097 7 Q CA -1.123 54.734 55.803 0.090 0.000 0.802 7 Q CB 0.878 29.673 28.738 0.096 0.000 1.444 7 Q HN 0.058 nan 8.270 nan 0.000 0.429 8 R N 1.727 122.239 120.500 0.019 0.000 2.522 8 R HA 0.136 4.486 4.340 0.016 0.000 0.284 8 R C -1.738 174.564 176.300 0.003 0.000 1.032 8 R CA -0.961 55.139 56.100 0.001 0.000 1.049 8 R CB -0.006 30.294 30.300 0.000 0.000 0.956 8 R HN 0.429 nan 8.270 nan 0.000 0.422 9 P HA 0.054 nan 4.420 nan 0.000 0.237 9 P C -0.705 176.594 177.300 -0.001 0.000 1.788 9 P CA 0.259 63.357 63.100 -0.003 0.000 1.061 9 P CB 0.080 31.771 31.700 -0.014 0.000 1.967 10 L N 3.030 124.256 121.223 0.004 0.000 2.312 10 L HA 0.496 4.846 4.340 0.016 0.000 0.281 10 L C 0.904 177.778 176.870 0.008 0.000 1.070 10 L CA -0.853 53.990 54.840 0.004 0.000 0.805 10 L CB 1.619 43.681 42.059 0.005 0.000 1.174 10 L HN 0.106 nan 8.230 nan 0.000 0.434 11 V N -0.681 119.237 119.914 0.007 0.000 3.141 11 V HA 0.629 4.759 4.120 0.016 0.000 0.312 11 V C -0.172 175.928 176.094 0.010 0.000 1.157 11 V CA -0.677 61.630 62.300 0.011 0.000 1.041 11 V CB 1.938 33.770 31.823 0.014 0.000 1.071 11 V HN 0.635 nan 8.190 nan 0.000 0.441 12 T N 3.466 118.029 114.554 0.014 0.000 2.799 12 T HA 0.718 5.078 4.350 0.016 0.000 0.286 12 T C -0.090 174.618 174.700 0.014 0.000 0.973 12 T CA -0.001 62.106 62.100 0.011 0.000 1.035 12 T CB 0.607 69.481 68.868 0.011 0.000 0.932 12 T HN 0.907 nan 8.240 nan 0.000 0.469 13 I N -0.132 120.443 120.570 0.008 0.000 2.797 13 I HA 0.752 4.932 4.170 0.016 0.000 0.307 13 I C -0.555 175.564 176.117 0.003 0.000 1.033 13 I CA -1.197 60.108 61.300 0.009 0.000 1.071 13 I CB 2.068 40.071 38.000 0.004 0.000 1.255 13 I HN 0.345 nan 8.210 nan 0.000 0.445 14 K N 5.402 125.805 120.400 0.004 0.000 2.450 14 K HA 0.667 4.997 4.320 0.016 0.000 0.257 14 K C -1.854 174.742 176.600 -0.006 0.000 0.953 14 K CA -0.653 55.633 56.287 -0.002 0.000 0.844 14 K CB 1.968 34.469 32.500 0.001 0.000 1.103 14 K HN 0.842 nan 8.250 nan 0.000 0.429 15 I N 2.949 123.511 120.570 -0.014 0.000 2.548 15 I HA 0.331 4.511 4.170 0.016 0.000 0.287 15 I C 0.198 176.297 176.117 -0.030 0.000 1.103 15 I CA 0.115 61.402 61.300 -0.022 0.000 1.049 15 I CB 1.657 39.639 38.000 -0.029 0.000 1.232 15 I HN 0.892 nan 8.210 nan 0.000 0.429 16 G N 4.611 113.394 108.800 -0.029 0.000 2.221 16 G HA2 -0.132 3.838 3.960 0.016 0.000 0.265 16 G HA3 -0.132 3.838 3.960 0.016 0.000 0.265 16 G C 1.000 175.886 174.900 -0.023 0.000 1.041 16 G CA 0.325 45.407 45.100 -0.031 0.000 0.807 16 G HN 2.035 nan 8.290 nan 0.000 0.502 17 G N -2.002 106.788 108.800 -0.016 0.000 2.168 17 G HA2 -0.233 3.737 3.960 0.016 0.000 0.263 17 G HA3 -0.233 3.737 3.960 0.016 0.000 0.263 17 G C 0.210 175.103 174.900 -0.013 0.000 0.977 17 G CA 1.310 46.403 45.100 -0.013 0.000 0.659 17 G HN 1.260 nan 8.290 nan 0.000 0.533 18 Q N -0.813 118.977 119.800 -0.016 0.000 2.345 18 Q HA 0.744 5.093 4.340 0.016 0.000 0.268 18 Q C -0.002 175.990 176.000 -0.013 0.000 1.054 18 Q CA -0.870 54.924 55.803 -0.015 0.000 0.835 18 Q CB 2.026 30.752 28.738 -0.020 0.000 1.339 18 Q HN 0.290 nan 8.270 nan 0.000 0.447 19 L N 1.939 123.156 121.223 -0.010 0.000 2.307 19 L HA 0.538 4.888 4.340 0.016 0.000 0.282 19 L C -0.387 176.478 176.870 -0.009 0.000 1.051 19 L CA -0.339 54.497 54.840 -0.007 0.000 0.804 19 L CB 0.992 43.048 42.059 -0.004 0.000 1.197 19 L HN 0.472 nan 8.230 nan 0.000 0.431 20 K N 1.502 121.898 120.400 -0.008 0.000 2.509 20 K HA 0.452 4.782 4.320 0.016 0.000 0.266 20 K C -1.343 175.254 176.600 -0.005 0.000 0.987 20 K CA -0.870 55.411 56.287 -0.009 0.000 0.868 20 K CB 2.448 34.939 32.500 -0.014 0.000 1.421 20 K HN 0.321 nan 8.250 nan 0.000 0.444 21 E N 0.607 120.804 120.200 -0.006 0.000 2.216 21 E HA 0.667 5.027 4.350 0.016 0.000 0.279 21 E C -1.617 174.980 176.600 -0.005 0.000 0.997 21 E CA -0.441 55.957 56.400 -0.003 0.000 0.817 21 E CB 1.523 31.221 29.700 -0.003 0.000 1.096 21 E HN 0.585 nan 8.360 nan 0.000 0.393 22 A N 3.417 126.235 122.820 -0.004 0.000 2.572 22 A HA 0.584 4.914 4.320 0.016 0.000 0.295 22 A C -1.849 175.731 177.584 -0.006 0.000 1.072 22 A CA -0.779 51.255 52.037 -0.006 0.000 0.691 22 A CB 1.107 20.103 19.000 -0.006 0.000 1.291 22 A HN 0.562 nan 8.150 nan 0.000 0.404 23 L N 1.555 122.772 121.223 -0.009 0.000 2.275 23 L HA 0.568 4.918 4.340 0.016 0.000 0.288 23 L C -1.006 175.856 176.870 -0.014 0.000 1.046 23 L CA -0.530 54.303 54.840 -0.011 0.000 0.805 23 L CB 0.907 42.957 42.059 -0.015 0.000 1.193 23 L HN 0.562 nan 8.230 nan 0.000 0.426 24 L N 5.274 126.488 121.223 -0.014 0.000 2.407 24 L HA 0.276 4.625 4.340 0.016 0.000 0.282 24 L C -0.300 176.557 176.870 -0.021 0.000 1.110 24 L CA 0.452 55.281 54.840 -0.018 0.000 0.863 24 L CB -0.105 41.943 42.059 -0.019 0.000 1.207 24 L HN 0.548 nan 8.230 nan 0.000 0.454 25 D N 1.398 121.785 120.400 -0.021 0.000 2.454 25 D HA 0.157 4.807 4.640 0.016 0.000 0.247 25 D C 1.153 177.440 176.300 -0.023 0.000 1.129 25 D CA -0.111 53.874 54.000 -0.024 0.000 0.877 25 D CB 1.289 42.075 40.800 -0.024 0.000 1.082 25 D HN 0.609 nan 8.370 nan 0.000 0.537 26 T N -0.279 114.261 114.554 -0.023 0.000 3.035 26 T HA 0.049 4.409 4.350 0.016 0.000 0.268 26 T C 1.627 176.316 174.700 -0.019 0.000 1.109 26 T CA 0.606 62.694 62.100 -0.019 0.000 1.119 26 T CB 0.142 69.001 68.868 -0.015 0.000 0.900 26 T HN 0.288 nan 8.240 nan 0.000 0.503 27 G N 0.556 109.341 108.800 -0.026 0.000 2.985 27 G HA2 0.515 4.485 3.960 0.016 0.000 0.209 27 G HA3 0.515 4.485 3.960 0.016 0.000 0.209 27 G C 0.409 175.291 174.900 -0.029 0.000 1.165 27 G CA 0.010 45.093 45.100 -0.028 0.000 0.776 27 G HN 0.796 nan 8.290 nan 0.000 0.541 28 A N 0.450 123.254 122.820 -0.026 0.000 2.271 28 A HA 0.523 4.853 4.320 0.016 0.000 0.317 28 A C 0.703 178.277 177.584 -0.017 0.000 1.245 28 A CA -0.523 51.499 52.037 -0.026 0.000 0.857 28 A CB 0.848 19.833 19.000 -0.025 0.000 1.175 28 A HN 0.081 nan 8.150 nan 0.000 0.512 29 D N 1.103 121.493 120.400 -0.015 0.000 2.144 29 D HA -0.055 4.594 4.640 0.016 0.000 0.200 29 D C -0.091 176.208 176.300 -0.000 0.000 0.978 29 D CA 1.381 55.378 54.000 -0.006 0.000 0.833 29 D CB 0.306 41.105 40.800 -0.002 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.470 30 D N -0.064 120.335 120.400 -0.001 0.000 2.414 30 D HA 0.243 4.893 4.640 0.016 0.000 0.241 30 D C -0.302 176.000 176.300 0.003 0.000 1.008 30 D CA -0.310 53.694 54.000 0.007 0.000 1.001 30 D CB 1.587 42.395 40.800 0.014 0.000 1.277 30 D HN -0.276 nan 8.370 nan 0.000 0.538 31 T N 0.623 115.184 114.554 0.011 0.000 2.744 31 T HA 0.417 4.777 4.350 0.016 0.000 0.291 31 T C -0.142 174.566 174.700 0.012 0.000 0.957 31 T CA -0.478 61.627 62.100 0.008 0.000 1.002 31 T CB 0.789 69.664 68.868 0.013 0.000 0.919 31 T HN 0.043 nan 8.240 nan 0.000 0.468 32 V N 5.325 125.240 119.914 0.002 0.000 2.444 32 V HA 0.503 4.632 4.120 0.016 0.000 0.294 32 V C -0.691 175.399 176.094 -0.006 0.000 1.022 32 V CA -0.915 61.386 62.300 0.001 0.000 0.850 32 V CB 1.480 33.299 31.823 -0.006 0.000 0.992 32 V HN 0.586 nan 8.190 nan 0.000 0.426 33 L N 3.472 124.691 121.223 -0.007 0.000 2.330 33 L HA 0.557 4.907 4.340 0.016 0.000 0.271 33 L C 0.505 177.359 176.870 -0.026 0.000 1.013 33 L CA -0.276 54.553 54.840 -0.019 0.000 0.816 33 L CB 1.641 43.684 42.059 -0.028 0.000 1.287 33 L HN 0.638 nan 8.230 nan 0.000 0.435 34 E N 0.312 120.495 120.200 -0.029 0.000 2.425 34 E HA 0.036 4.396 4.350 0.016 0.000 0.258 34 E C -0.442 176.132 176.600 -0.043 0.000 1.151 34 E CA -0.377 56.004 56.400 -0.032 0.000 0.958 34 E CB 0.354 30.037 29.700 -0.028 0.000 0.968 34 E HN 0.361 nan 8.360 nan 0.000 0.451 35 E N 1.919 122.092 120.200 -0.044 0.000 2.585 35 E HA -0.037 4.323 4.350 0.016 0.000 0.252 35 E C -0.660 175.904 176.600 -0.061 0.000 0.981 35 E CA 0.844 57.211 56.400 -0.055 0.000 0.943 35 E CB -0.023 29.649 29.700 -0.047 0.000 0.923 35 E HN 0.432 nan 8.360 nan 0.000 0.486 36 M N 0.946 120.496 119.600 -0.083 0.000 2.833 36 M HA 0.457 4.947 4.480 0.016 0.000 0.270 36 M C -1.187 175.036 176.300 -0.129 0.000 1.209 36 M CA -0.884 54.360 55.300 -0.093 0.000 0.826 36 M CB 1.577 34.119 32.600 -0.096 0.000 1.657 36 M HN 0.081 nan 8.290 nan 0.000 0.492 37 S N 1.902 117.531 115.700 -0.118 0.000 2.422 37 S HA 0.729 5.209 4.470 0.016 0.000 0.298 37 S C -0.672 173.809 174.600 -0.199 0.000 1.118 37 S CA -0.711 57.413 58.200 -0.127 0.000 1.083 37 S CB 0.388 63.551 63.200 -0.061 0.000 0.971 37 S HN 0.477 nan 8.310 nan 0.000 0.478 38 L N 4.629 125.640 121.223 -0.354 0.000 2.342 38 L HA 0.579 4.929 4.340 0.016 0.000 0.271 38 L C -1.963 174.781 176.870 -0.211 0.000 1.008 38 L CA -2.292 52.280 54.840 -0.446 0.000 0.818 38 L CB 1.821 43.278 42.059 -1.003 0.000 1.296 38 L HN 0.399 nan 8.230 nan 0.000 0.427 39 P HA 0.323 nan 4.420 nan 0.000 0.274 39 P C 0.052 177.470 177.300 0.195 0.000 1.231 39 P CA 0.292 63.430 63.100 0.063 0.000 0.790 39 P CB 1.226 32.947 31.700 0.036 0.000 0.951 40 G N 1.660 110.575 108.800 0.191 0.000 2.660 40 G HA2 -0.146 3.824 3.960 0.016 0.000 0.215 40 G HA3 -0.146 3.824 3.960 0.016 0.000 0.215 40 G C -0.625 174.427 174.900 0.253 0.000 1.345 40 G CA -0.722 44.498 45.100 0.200 0.000 0.877 40 G HN 0.754 nan 8.290 nan 0.000 0.549 41 R N -0.400 120.190 120.500 0.150 0.000 2.553 41 R HA 0.669 5.019 4.340 0.016 0.000 0.263 41 R C 0.145 176.459 176.300 0.023 0.000 1.066 41 R CA -0.059 56.074 56.100 0.056 0.000 1.135 41 R CB 1.091 31.354 30.300 -0.062 0.000 1.148 41 R HN 0.834 nan 8.270 nan 0.000 0.558 42 W N -0.145 120.995 121.300 -0.267 0.000 2.962 42 W HA 0.571 5.235 4.660 0.006 0.000 0.341 42 W C -1.278 175.087 176.519 -0.255 0.000 1.155 42 W CA -1.030 56.027 57.345 -0.479 0.000 1.165 42 W CB 0.778 29.705 29.460 -0.888 0.000 1.435 42 W HN 0.320 nan 8.180 nan 0.000 0.546 43 K N 2.173 122.600 120.400 0.045 0.000 2.281 43 K HA 0.517 4.847 4.320 0.016 0.000 0.242 43 K C -2.390 174.329 176.600 0.199 0.000 0.971 43 K CA -1.680 54.602 56.287 -0.008 0.000 0.834 43 K CB 2.619 35.110 32.500 -0.015 0.000 1.181 43 K HN 0.107 nan 8.250 nan 0.000 0.435 44 P HA 0.253 nan 4.420 nan 0.000 0.281 44 P C -1.504 175.871 177.300 0.125 0.000 1.249 44 P CA -0.447 62.782 63.100 0.215 0.000 0.810 44 P CB 1.237 33.025 31.700 0.146 0.000 1.008 45 K N 1.814 122.288 120.400 0.123 0.000 2.557 45 K HA 0.460 4.790 4.320 0.016 0.000 0.257 45 K C -1.109 175.552 176.600 0.103 0.000 0.933 45 K CA -0.602 55.741 56.287 0.094 0.000 0.820 45 K CB 1.542 34.091 32.500 0.082 0.000 1.330 45 K HN 0.333 nan 8.250 nan 0.000 0.432 46 M N 5.763 125.434 119.600 0.119 0.000 2.205 46 M HA 0.448 4.937 4.480 0.016 0.000 0.344 46 M C -0.438 176.010 176.300 0.246 0.000 1.085 46 M CA -0.734 54.677 55.300 0.184 0.000 1.001 46 M CB 0.875 33.571 32.600 0.160 0.000 1.626 46 M HN 0.619 nan 8.290 nan 0.000 0.442 47 I N -0.197 120.504 120.570 0.218 0.000 2.647 47 I HA 0.907 5.087 4.170 0.016 0.000 0.295 47 I C -0.105 175.891 176.117 -0.201 0.000 1.078 47 I CA -0.854 60.488 61.300 0.070 0.000 1.048 47 I CB 2.265 40.269 38.000 0.006 0.000 1.239 47 I HN 0.637 nan 8.210 nan 0.000 0.421 48 G N 2.868 111.284 108.800 -0.639 0.000 2.372 48 G HA2 0.678 4.648 3.960 0.016 0.000 0.323 48 G HA3 0.678 4.648 3.960 0.016 0.000 0.323 48 G C -0.340 174.245 174.900 -0.526 0.000 1.152 48 G CA -0.448 43.943 45.100 -1.182 0.000 0.906 48 G HN 1.038 nan 8.290 nan 0.000 0.460 49 G N 0.545 109.120 108.800 -0.375 0.000 3.135 49 G HA2 0.404 4.374 3.960 0.016 0.000 0.159 49 G HA3 0.404 4.374 3.960 0.016 0.000 0.159 49 G C 0.770 175.568 174.900 -0.170 0.000 1.244 49 G CA -0.356 44.619 45.100 -0.207 0.000 0.965 49 G HN 0.531 nan 8.290 nan 0.000 0.599 50 I N 0.439 120.946 120.570 -0.105 0.000 2.353 50 I HA 0.140 4.320 4.170 0.016 0.000 0.248 50 I C 2.373 178.456 176.117 -0.057 0.000 1.119 50 I CA 1.942 63.198 61.300 -0.073 0.000 1.417 50 I CB -0.055 37.914 38.000 -0.052 0.000 1.078 50 I HN 0.407 nan 8.210 nan 0.000 0.421 51 G N -0.732 108.036 108.800 -0.054 0.000 3.088 51 G HA2 0.529 4.499 3.960 0.016 0.000 0.217 51 G HA3 0.529 4.499 3.960 0.016 0.000 0.217 51 G C 0.634 175.527 174.900 -0.012 0.000 1.159 51 G CA 0.418 45.502 45.100 -0.027 0.000 0.760 51 G HN 0.777 nan 8.290 nan 0.000 0.550 52 G N -0.906 107.866 108.800 -0.048 0.000 2.320 52 G HA2 0.240 4.210 3.960 0.016 0.000 0.274 52 G HA3 0.240 4.210 3.960 0.016 0.000 0.274 52 G C -1.407 173.437 174.900 -0.094 0.000 1.324 52 G CA -1.142 43.965 45.100 0.012 0.000 0.957 52 G HN 0.087 nan 8.290 nan 0.000 0.481 53 F N 0.842 120.793 119.950 0.002 0.000 2.425 53 F HA 0.803 5.338 4.527 0.013 0.000 0.331 53 F C 1.057 176.859 175.800 0.004 0.000 1.085 53 F CA -0.394 57.608 58.000 0.004 0.000 1.028 53 F CB 1.712 40.716 39.000 0.006 0.000 1.177 53 F HN 0.605 nan 8.300 nan 0.000 0.487 54 I N -0.826 119.841 120.570 0.162 0.000 3.042 54 I HA 0.699 4.879 4.170 0.016 0.000 0.310 54 I C -1.584 174.596 176.117 0.104 0.000 1.117 54 I CA -1.455 59.903 61.300 0.098 0.000 1.003 54 I CB 2.320 40.340 38.000 0.035 0.000 1.228 54 I HN 0.308 nan 8.210 nan 0.000 0.443 55 K N 3.359 123.802 120.400 0.071 0.000 2.183 55 K HA 0.698 5.028 4.320 0.016 0.000 0.274 55 K C -0.594 176.023 176.600 0.029 0.000 1.009 55 K CA -0.599 55.727 56.287 0.065 0.000 0.888 55 K CB 1.856 34.393 32.500 0.061 0.000 1.078 55 K HN 0.606 nan 8.250 nan 0.000 0.459 56 V N -0.982 118.950 119.914 0.030 0.000 3.102 56 V HA 0.607 4.736 4.120 0.016 0.000 0.312 56 V C -0.757 175.317 176.094 -0.034 0.000 1.135 56 V CA -1.359 60.933 62.300 -0.014 0.000 1.022 56 V CB 1.964 33.793 31.823 0.011 0.000 1.056 56 V HN 0.659 nan 8.190 nan 0.000 0.436 57 R N 1.522 121.942 120.500 -0.132 0.000 2.294 57 R HA 0.505 4.854 4.340 0.016 0.000 0.319 57 R C -0.706 175.561 176.300 -0.054 0.000 0.984 57 R CA -0.454 55.508 56.100 -0.230 0.000 0.861 57 R CB 1.855 31.705 30.300 -0.750 0.000 1.104 57 R HN 0.899 nan 8.270 nan 0.000 0.451 58 Q N 3.207 123.009 119.800 0.002 0.000 2.303 58 Q HA 0.235 4.585 4.340 0.016 0.000 0.257 58 Q C -1.506 174.442 176.000 -0.087 0.000 0.941 58 Q CA -0.460 55.357 55.803 0.024 0.000 0.931 58 Q CB 0.803 29.576 28.738 0.059 0.000 1.215 58 Q HN 0.517 nan 8.270 nan 0.000 0.437 59 Y N 2.300 122.660 120.300 0.100 0.000 2.364 59 Y HA 0.346 4.904 4.550 0.013 0.000 0.340 59 Y C -0.335 175.604 175.900 0.065 0.000 0.975 59 Y CA -0.839 57.319 58.100 0.096 0.000 1.089 59 Y CB 1.680 40.181 38.460 0.069 0.000 1.192 59 Y HN 0.607 nan 8.280 nan 0.000 0.454 60 D N 1.608 122.119 120.400 0.185 0.000 2.326 60 D HA 0.183 4.833 4.640 0.016 0.000 0.251 60 D C -0.334 176.030 176.300 0.107 0.000 1.023 60 D CA -0.508 53.562 54.000 0.117 0.000 0.966 60 D CB 1.345 42.191 40.800 0.076 0.000 1.156 60 D HN 0.577 nan 8.370 nan 0.000 0.494 61 Q N -0.123 119.722 119.800 0.075 0.000 2.435 61 Q HA -0.170 4.180 4.340 0.016 0.000 0.312 61 Q C -0.699 175.334 176.000 0.056 0.000 1.333 61 Q CA 0.322 56.160 55.803 0.058 0.000 0.883 61 Q CB -0.605 28.163 28.738 0.049 0.000 1.170 61 Q HN 0.336 nan 8.270 nan 0.000 0.443 62 I N 1.198 121.803 120.570 0.057 0.000 2.331 62 I HA 0.178 4.358 4.170 0.016 0.000 0.292 62 I C 0.526 176.658 176.117 0.024 0.000 0.998 62 I CA -0.417 60.906 61.300 0.038 0.000 1.267 62 I CB 1.059 39.079 38.000 0.034 0.000 1.386 62 I HN 0.248 nan 8.210 nan 0.000 0.476 63 L N 8.281 129.513 121.223 0.015 0.000 2.331 63 L HA 0.491 4.841 4.340 0.016 0.000 0.278 63 L C -0.681 176.193 176.870 0.007 0.000 1.106 63 L CA 0.009 54.857 54.840 0.013 0.000 0.824 63 L CB 1.208 43.273 42.059 0.011 0.000 1.142 63 L HN 0.607 nan 8.230 nan 0.000 0.443 64 I N 4.635 125.213 120.570 0.012 0.000 2.610 64 I HA 0.293 4.473 4.170 0.016 0.000 0.289 64 I C -0.992 175.138 176.117 0.021 0.000 1.163 64 I CA -0.483 60.823 61.300 0.010 0.000 1.044 64 I CB 2.123 40.127 38.000 0.007 0.000 1.251 64 I HN 0.711 nan 8.210 nan 0.000 0.424 65 E N 7.868 128.080 120.200 0.020 0.000 2.146 65 E HA 0.492 4.852 4.350 0.016 0.000 0.282 65 E C -1.321 175.304 176.600 0.041 0.000 0.989 65 E CA -0.678 55.742 56.400 0.033 0.000 0.799 65 E CB 1.288 31.001 29.700 0.021 0.000 1.088 65 E HN 0.534 nan 8.360 nan 0.000 0.397 66 I N 4.173 124.784 120.570 0.069 0.000 2.382 66 I HA 0.170 4.350 4.170 0.016 0.000 0.285 66 I C -0.058 176.134 176.117 0.125 0.000 1.007 66 I CA -0.790 60.550 61.300 0.067 0.000 1.142 66 I CB 1.173 39.197 38.000 0.039 0.000 1.289 66 I HN 0.699 nan 8.210 nan 0.000 0.453 67 C N 5.107 124.465 119.300 0.098 0.000 4.235 67 C HA -0.151 4.319 4.460 0.016 0.000 0.301 67 C C 1.616 176.692 174.990 0.143 0.000 1.409 67 C CA 0.625 59.718 59.018 0.126 0.000 2.024 67 C CB -2.584 25.247 27.740 0.151 0.000 1.286 67 C HN 1.334 nan 8.230 nan 0.000 0.746 68 G N -1.076 107.760 108.800 0.059 0.000 2.179 68 G HA2 -0.239 3.731 3.960 0.016 0.000 0.260 68 G HA3 -0.239 3.731 3.960 0.016 0.000 0.260 68 G C -0.149 174.675 174.900 -0.126 0.000 0.977 68 G CA 0.536 45.609 45.100 -0.045 0.000 0.641 68 G HN 0.895 nan 8.290 nan 0.000 0.533 69 H N 0.899 119.971 119.070 0.002 0.000 2.519 69 H HA 0.339 4.905 4.556 0.016 0.000 0.316 69 H C 0.208 175.537 175.328 0.003 0.000 1.065 69 H CA -0.436 55.614 56.048 0.003 0.000 1.264 69 H CB 1.022 30.786 29.762 0.003 0.000 1.413 69 H HN 0.190 nan 8.280 nan 0.000 0.465 70 K N 1.980 122.431 120.400 0.085 0.000 2.249 70 K HA 0.529 4.858 4.320 0.016 0.000 0.280 70 K C -0.387 176.250 176.600 0.061 0.000 1.033 70 K CA -0.382 55.939 56.287 0.055 0.000 0.946 70 K CB 1.183 33.699 32.500 0.027 0.000 1.005 70 K HN 0.606 nan 8.250 nan 0.000 0.469 71 A N 3.631 126.479 122.820 0.046 0.000 2.475 71 A HA 0.710 5.039 4.320 0.016 0.000 0.301 71 A C -0.993 176.609 177.584 0.029 0.000 1.059 71 A CA -0.807 51.252 52.037 0.037 0.000 0.710 71 A CB 0.970 19.990 19.000 0.033 0.000 1.288 71 A HN 0.689 nan 8.150 nan 0.000 0.408 72 I N 1.546 122.132 120.570 0.027 0.000 2.468 72 I HA 0.633 4.813 4.170 0.016 0.000 0.284 72 I C 0.442 176.577 176.117 0.029 0.000 1.038 72 I CA -0.083 61.233 61.300 0.027 0.000 1.083 72 I CB 2.064 40.080 38.000 0.026 0.000 1.223 72 I HN 0.944 nan 8.210 nan 0.000 0.443 73 G N 3.187 112.007 108.800 0.034 0.000 2.561 73 G HA2 0.373 4.343 3.960 0.016 0.000 0.310 73 G HA3 0.373 4.343 3.960 0.016 0.000 0.310 73 G C -1.246 173.685 174.900 0.051 0.000 1.292 73 G CA -0.430 44.692 45.100 0.038 0.000 0.811 73 G HN 0.261 nan 8.290 nan 0.000 0.482 74 T N 0.513 115.099 114.554 0.052 0.000 2.814 74 T HA 0.510 4.870 4.350 0.016 0.000 0.297 74 T C -0.197 174.545 174.700 0.070 0.000 0.956 74 T CA 0.072 62.213 62.100 0.070 0.000 1.123 74 T CB 1.145 70.049 68.868 0.060 0.000 0.902 74 T HN 0.476 nan 8.240 nan 0.000 0.528 75 V N 5.135 125.110 119.914 0.101 0.000 2.604 75 V HA 0.512 4.642 4.120 0.016 0.000 0.305 75 V C -0.306 175.870 176.094 0.137 0.000 1.043 75 V CA -0.932 61.422 62.300 0.090 0.000 0.888 75 V CB 1.848 33.709 31.823 0.063 0.000 0.995 75 V HN 0.708 nan 8.190 nan 0.000 0.429 76 L N 4.411 125.691 121.223 0.095 0.000 2.329 76 L HA 0.737 5.087 4.340 0.016 0.000 0.279 76 L C -0.824 176.090 176.870 0.072 0.000 1.014 76 L CA -0.897 54.001 54.840 0.096 0.000 0.814 76 L CB 2.011 44.103 42.059 0.054 0.000 1.257 76 L HN 0.318 nan 8.230 nan 0.000 0.424 77 V N 1.711 121.672 119.914 0.079 0.000 2.448 77 V HA 0.927 5.057 4.120 0.016 0.000 0.295 77 V C 0.314 176.392 176.094 -0.027 0.000 1.025 77 V CA -0.213 62.100 62.300 0.022 0.000 0.859 77 V CB 1.305 33.150 31.823 0.037 0.000 0.988 77 V HN 1.003 nan 8.190 nan 0.000 0.431 78 G N 4.963 113.744 108.800 -0.032 0.000 2.489 78 G HA2 0.536 4.506 3.960 0.016 0.000 0.305 78 G HA3 0.536 4.506 3.960 0.016 0.000 0.305 78 G C -3.245 171.637 174.900 -0.030 0.000 1.311 78 G CA -0.699 44.377 45.100 -0.039 0.000 0.813 78 G HN 0.423 nan 8.290 nan 0.000 0.480 79 P HA 0.247 nan 4.420 nan 0.000 0.263 79 P C -0.405 176.884 177.300 -0.019 0.000 1.601 79 P CA 0.499 63.587 63.100 -0.020 0.000 1.161 79 P CB 0.539 32.230 31.700 -0.014 0.000 1.730 80 T N 3.140 117.682 114.554 -0.020 0.000 2.885 80 T HA 0.482 4.842 4.350 0.016 0.000 0.285 80 T C -1.687 173.001 174.700 -0.019 0.000 1.019 80 T CA -2.164 59.923 62.100 -0.021 0.000 1.010 80 T CB 1.226 70.082 68.868 -0.021 0.000 1.022 80 T HN -0.036 nan 8.240 nan 0.000 0.466 81 P HA 0.158 nan 4.420 nan 0.000 0.221 81 P C -0.153 177.137 177.300 -0.016 0.000 1.150 81 P CA 0.328 63.418 63.100 -0.017 0.000 0.800 81 P CB 0.287 31.976 31.700 -0.017 0.000 0.787 82 V N -1.309 118.595 119.914 -0.017 0.000 3.216 82 V HA 0.292 4.422 4.120 0.016 0.000 0.302 82 V C -1.468 174.616 176.094 -0.017 0.000 1.286 82 V CA -1.155 61.135 62.300 -0.016 0.000 1.048 82 V CB 2.307 34.122 31.823 -0.014 0.000 1.081 82 V HN -0.236 nan 8.190 nan 0.000 0.442 83 N N 3.343 122.034 118.700 -0.015 0.000 2.475 83 N HA 0.410 5.159 4.740 0.016 0.000 0.267 83 N C -0.761 174.740 175.510 -0.014 0.000 1.169 83 N CA 0.319 53.360 53.050 -0.015 0.000 0.947 83 N CB 0.916 39.394 38.487 -0.015 0.000 1.061 83 N HN 0.510 nan 8.380 nan 0.000 0.466 84 I N 3.245 123.807 120.570 -0.014 0.000 2.406 84 I HA 0.296 4.476 4.170 0.016 0.000 0.290 84 I C -0.138 175.973 176.117 -0.010 0.000 0.999 84 I CA -0.725 60.566 61.300 -0.014 0.000 1.124 84 I CB 1.597 39.587 38.000 -0.017 0.000 1.289 84 I HN 0.166 nan 8.210 nan 0.000 0.441 85 I N 5.623 126.187 120.570 -0.011 0.000 2.307 85 I HA 0.367 4.546 4.170 0.016 0.000 0.289 85 I C 0.810 176.921 176.117 -0.011 0.000 1.021 85 I CA 0.021 61.316 61.300 -0.008 0.000 1.224 85 I CB 0.642 38.637 38.000 -0.009 0.000 1.376 85 I HN 0.613 nan 8.210 nan 0.000 0.470 86 G N 5.640 114.436 108.800 -0.007 0.000 2.537 86 G HA2 0.366 4.336 3.960 0.016 0.000 0.297 86 G HA3 0.366 4.336 3.960 0.016 0.000 0.297 86 G C 0.894 175.790 174.900 -0.007 0.000 1.310 86 G CA -0.516 44.578 45.100 -0.008 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 R N 0.152 120.648 120.500 -0.007 0.000 2.127 87 R HA -0.145 4.205 4.340 0.016 0.000 0.238 87 R C 2.405 178.703 176.300 -0.002 0.000 1.134 87 R CA 1.514 57.610 56.100 -0.006 0.000 0.975 87 R CB -0.193 30.105 30.300 -0.004 0.000 0.865 87 R HN 0.711 nan 8.270 nan 0.000 0.447 88 N N 1.159 119.860 118.700 0.003 0.000 2.223 88 N HA -0.191 4.559 4.740 0.016 0.000 0.185 88 N C 1.568 177.082 175.510 0.006 0.000 1.016 88 N CA 1.445 54.500 53.050 0.007 0.000 0.863 88 N CB -0.266 38.229 38.487 0.014 0.000 0.983 88 N HN 0.297 nan 8.380 nan 0.000 0.429 89 L N -0.158 121.067 121.223 0.003 0.000 2.408 89 L HA 0.218 4.568 4.340 0.016 0.000 0.215 89 L C 2.408 179.272 176.870 -0.011 0.000 1.081 89 L CA 0.003 54.844 54.840 0.001 0.000 0.840 89 L CB -0.092 41.970 42.059 0.004 0.000 1.002 89 L HN 0.010 nan 8.230 nan 0.000 0.468 90 L N 0.070 121.283 121.223 -0.016 0.000 2.093 90 L HA -0.164 4.185 4.340 0.016 0.000 0.208 90 L C 2.792 179.644 176.870 -0.030 0.000 1.085 90 L CA 1.894 56.717 54.840 -0.028 0.000 0.755 90 L CB -0.894 41.150 42.059 -0.024 0.000 0.904 90 L HN 0.427 nan 8.230 nan 0.000 0.435 91 T N -3.457 111.087 114.554 -0.017 0.000 2.867 91 T HA -0.203 4.157 4.350 0.016 0.000 0.268 91 T C 1.760 176.452 174.700 -0.013 0.000 1.057 91 T CA 0.880 62.971 62.100 -0.014 0.000 1.136 91 T CB -0.238 68.626 68.868 -0.006 0.000 0.874 91 T HN 0.368 nan 8.240 nan 0.000 0.466 92 Q N 1.001 120.796 119.800 -0.008 0.000 2.119 92 Q HA 0.062 4.412 4.340 0.016 0.000 0.201 92 Q C 2.429 178.425 176.000 -0.006 0.000 0.972 92 Q CA 1.484 57.287 55.803 0.001 0.000 0.847 92 Q CB -0.437 28.307 28.738 0.010 0.000 0.903 92 Q HN 0.837 nan 8.270 nan 0.000 0.433 93 I N -3.466 117.082 120.570 -0.038 0.000 3.684 93 I HA 0.296 4.476 4.170 0.016 0.000 0.304 93 I C 0.778 176.816 176.117 -0.130 0.000 1.278 93 I CA 0.604 61.843 61.300 -0.101 0.000 1.272 93 I CB -0.229 37.650 38.000 -0.202 0.000 1.029 93 I HN 0.166 nan 8.210 nan 0.000 0.458 94 G N 1.446 110.206 108.800 -0.067 0.000 2.212 94 G HA2 -0.288 3.682 3.960 0.016 0.000 0.255 94 G HA3 -0.288 3.682 3.960 0.016 0.000 0.255 94 G C 0.126 174.989 174.900 -0.062 0.000 1.062 94 G CA 0.061 45.130 45.100 -0.052 0.000 0.815 94 G HN 0.571 nan 8.290 nan 0.000 0.497 95 C N 1.632 120.893 119.300 -0.065 0.000 2.527 95 C HA 0.847 5.317 4.460 0.016 0.000 0.396 95 C C 1.159 176.130 174.990 -0.031 0.000 1.289 95 C CA 0.792 59.777 59.018 -0.055 0.000 2.047 95 C CB -0.167 27.538 27.740 -0.058 0.000 2.568 95 C HN 1.098 nan 8.230 nan 0.000 0.573 96 T N 4.211 118.751 114.554 -0.023 0.000 2.883 96 T HA 0.628 4.987 4.350 0.016 0.000 0.296 96 T C -0.968 173.734 174.700 0.003 0.000 1.117 96 T CA -0.799 61.294 62.100 -0.011 0.000 1.006 96 T CB 0.996 69.855 68.868 -0.015 0.000 1.191 96 T HN 0.576 nan 8.240 nan 0.000 0.508 97 L N 1.659 122.893 121.223 0.020 0.000 2.317 97 L HA 0.624 4.974 4.340 0.016 0.000 0.281 97 L C -0.693 176.215 176.870 0.063 0.000 1.024 97 L CA -0.869 54.006 54.840 0.059 0.000 0.810 97 L CB 1.493 43.610 42.059 0.097 0.000 1.240 97 L HN 0.752 nan 8.230 nan 0.000 0.427 98 N N 2.952 121.710 118.700 0.096 0.000 2.235 98 N HA 0.787 5.537 4.740 0.016 0.000 0.293 98 N C -1.201 174.421 175.510 0.186 0.000 1.083 98 N CA -0.473 52.602 53.050 0.043 0.000 0.801 98 N CB 2.269 40.760 38.487 0.006 0.000 1.559 98 N HN 0.431 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574