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 3i8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.261 177.300 -0.064 0.000 1.155 1 P CA 0.000 63.073 63.100 -0.046 0.000 0.800 1 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 2 Q N 0.707 120.476 119.800 -0.052 0.000 2.322 2 Q HA 0.672 5.013 4.340 0.001 0.000 0.265 2 Q C -1.148 174.793 176.000 -0.097 0.000 0.985 2 Q CA -0.665 55.099 55.803 -0.065 0.000 0.849 2 Q CB 1.098 29.811 28.738 -0.043 0.000 1.274 2 Q HN 0.387 nan 8.270 nan 0.000 0.449 3 I N 4.095 124.591 120.570 -0.124 0.000 2.355 3 I HA 0.267 4.438 4.170 0.001 0.000 0.288 3 I C 0.444 176.412 176.117 -0.250 0.000 0.999 3 I CA -0.699 60.497 61.300 -0.173 0.000 1.163 3 I CB 1.766 39.681 38.000 -0.141 0.000 1.316 3 I HN 0.715 nan 8.210 nan 0.000 0.454 4 T N 3.604 117.904 114.554 -0.424 0.000 2.816 4 T HA 0.470 4.821 4.350 0.001 0.000 0.282 4 T C 0.486 174.824 174.700 -0.602 0.000 0.993 4 T CA -0.564 61.142 62.100 -0.658 0.000 0.994 4 T CB 1.404 69.412 68.868 -1.433 0.000 1.025 4 T HN 0.491 nan 8.240 nan 0.000 0.529 5 L N -0.005 120.915 121.223 -0.505 0.000 2.959 5 L HA 0.313 4.654 4.340 0.001 0.000 0.259 5 L C 1.223 178.017 176.870 -0.126 0.000 1.185 5 L CA -0.637 54.048 54.840 -0.258 0.000 0.998 5 L CB -0.124 41.857 42.059 -0.130 0.000 1.337 5 L HN 0.908 nan 8.230 nan 0.000 0.555 6 W N 0.176 121.469 121.300 -0.012 0.000 2.595 6 W HA 0.145 4.805 4.660 0.000 0.000 0.257 6 W C 0.501 177.013 176.519 -0.011 0.000 1.267 6 W CA -0.375 56.963 57.345 -0.013 0.000 1.300 6 W CB -0.452 29.002 29.460 -0.010 0.000 1.120 6 W HN -0.153 nan 8.180 nan 0.000 0.618 7 K N 0.777 121.216 120.400 0.066 0.000 2.295 7 K HA 0.417 4.737 4.320 0.001 0.000 0.239 7 K C 0.040 176.625 176.600 -0.024 0.000 0.991 7 K CA -1.223 55.102 56.287 0.063 0.000 0.845 7 K CB 1.568 34.119 32.500 0.085 0.000 1.197 7 K HN -0.289 nan 8.250 nan 0.000 0.441 8 R N 2.110 122.606 120.500 -0.007 0.000 2.537 8 R HA 0.000 4.341 4.340 0.001 0.000 0.281 8 R C -1.930 174.341 176.300 -0.049 0.000 0.988 8 R CA -0.894 55.190 56.100 -0.027 0.000 1.077 8 R CB -0.149 30.143 30.300 -0.013 0.000 0.932 8 R HN 0.309 nan 8.270 nan 0.000 0.409 9 P HA 0.041 nan 4.420 nan 0.000 0.230 9 P C -0.725 176.545 177.300 -0.051 0.000 1.791 9 P CA 0.253 63.308 63.100 -0.074 0.000 1.020 9 P CB 0.033 31.686 31.700 -0.079 0.000 1.977 10 L N 2.464 123.663 121.223 -0.040 0.000 2.276 10 L HA 0.431 4.771 4.340 0.001 0.000 0.286 10 L C 0.854 177.707 176.870 -0.028 0.000 1.061 10 L CA -0.757 54.066 54.840 -0.028 0.000 0.807 10 L CB 1.435 43.483 42.059 -0.019 0.000 1.177 10 L HN 0.078 nan 8.230 nan 0.000 0.429 11 V N -0.570 119.328 119.914 -0.025 0.000 3.102 11 V HA 0.596 4.717 4.120 0.001 0.000 0.312 11 V C -0.031 176.054 176.094 -0.014 0.000 1.135 11 V CA -0.675 61.612 62.300 -0.022 0.000 1.022 11 V CB 1.901 33.708 31.823 -0.027 0.000 1.056 11 V HN 0.610 nan 8.190 nan 0.000 0.436 12 T N 4.427 118.976 114.554 -0.010 0.000 2.794 12 T HA 0.624 4.974 4.350 0.001 0.000 0.296 12 T C 0.053 174.750 174.700 -0.005 0.000 0.949 12 T CA 0.184 62.280 62.100 -0.007 0.000 1.101 12 T CB 0.266 69.132 68.868 -0.004 0.000 0.905 12 T HN 0.916 nan 8.240 nan 0.000 0.516 13 I N -0.069 120.496 120.570 -0.007 0.000 2.797 13 I HA 0.743 4.914 4.170 0.001 0.000 0.307 13 I C -0.459 175.653 176.117 -0.008 0.000 1.033 13 I CA -1.259 60.037 61.300 -0.006 0.000 1.071 13 I CB 1.968 39.962 38.000 -0.009 0.000 1.255 13 I HN 0.338 nan 8.210 nan 0.000 0.445 14 K N 5.342 125.738 120.400 -0.006 0.000 2.323 14 K HA 0.693 5.013 4.320 0.001 0.000 0.259 14 K C -1.685 174.905 176.600 -0.017 0.000 0.947 14 K CA -0.713 55.567 56.287 -0.011 0.000 0.819 14 K CB 1.923 34.419 32.500 -0.007 0.000 1.109 14 K HN 0.829 nan 8.250 nan 0.000 0.429 15 I N 2.551 123.104 120.570 -0.027 0.000 2.644 15 I HA 0.329 4.500 4.170 0.001 0.000 0.291 15 I C 0.247 176.333 176.117 -0.053 0.000 1.180 15 I CA -0.024 61.253 61.300 -0.039 0.000 1.040 15 I CB 1.786 39.759 38.000 -0.045 0.000 1.255 15 I HN 0.870 nan 8.210 nan 0.000 0.422 16 G N 4.734 113.499 108.800 -0.059 0.000 2.341 16 G HA2 -0.138 3.822 3.960 0.001 0.000 0.292 16 G HA3 -0.138 3.822 3.960 0.001 0.000 0.292 16 G C 1.051 175.923 174.900 -0.046 0.000 1.021 16 G CA 0.618 45.678 45.100 -0.066 0.000 0.905 16 G HN 2.149 nan 8.290 nan 0.000 0.508 17 G N -2.425 106.356 108.800 -0.033 0.000 2.162 17 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 17 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 17 G C 0.206 175.092 174.900 -0.023 0.000 0.976 17 G CA 1.153 46.239 45.100 -0.024 0.000 0.655 17 G HN 1.092 nan 8.290 nan 0.000 0.533 18 Q N -0.567 119.216 119.800 -0.028 0.000 2.345 18 Q HA 0.675 5.015 4.340 0.001 0.000 0.268 18 Q C 0.275 176.262 176.000 -0.023 0.000 1.054 18 Q CA -0.640 55.147 55.803 -0.026 0.000 0.835 18 Q CB 1.877 30.595 28.738 -0.033 0.000 1.339 18 Q HN 0.377 nan 8.270 nan 0.000 0.447 19 L N 1.761 122.973 121.223 -0.018 0.000 2.292 19 L HA 0.506 4.846 4.340 0.001 0.000 0.284 19 L C 0.220 177.080 176.870 -0.016 0.000 1.065 19 L CA -0.203 54.629 54.840 -0.015 0.000 0.806 19 L CB 0.722 42.774 42.059 -0.010 0.000 1.175 19 L HN 0.302 nan 8.230 nan 0.000 0.431 20 K N 2.025 122.416 120.400 -0.016 0.000 2.482 20 K HA 0.395 4.716 4.320 0.001 0.000 0.257 20 K C -1.215 175.377 176.600 -0.014 0.000 0.969 20 K CA -0.886 55.391 56.287 -0.017 0.000 0.842 20 K CB 2.862 35.349 32.500 -0.021 0.000 1.359 20 K HN 0.461 nan 8.250 nan 0.000 0.441 21 E N 1.011 121.203 120.200 -0.013 0.000 2.197 21 E HA 0.540 4.890 4.350 0.001 0.000 0.281 21 E C -1.552 175.039 176.600 -0.014 0.000 0.995 21 E CA -0.550 55.843 56.400 -0.012 0.000 0.808 21 E CB 1.317 31.010 29.700 -0.011 0.000 1.093 21 E HN 0.614 nan 8.360 nan 0.000 0.394 22 A N 4.057 126.868 122.820 -0.015 0.000 2.515 22 A HA 0.488 4.808 4.320 0.001 0.000 0.298 22 A C -1.709 175.864 177.584 -0.018 0.000 1.059 22 A CA -0.779 51.248 52.037 -0.016 0.000 0.698 22 A CB 1.331 20.322 19.000 -0.015 0.000 1.289 22 A HN 0.579 nan 8.150 nan 0.000 0.404 23 L N 1.981 123.193 121.223 -0.018 0.000 2.276 23 L HA 0.535 4.876 4.340 0.001 0.000 0.286 23 L C -0.729 176.127 176.870 -0.023 0.000 1.061 23 L CA -0.204 54.623 54.840 -0.022 0.000 0.807 23 L CB 0.635 42.682 42.059 -0.019 0.000 1.177 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.103 126.307 121.223 -0.030 0.000 2.325 24 L HA 0.297 4.637 4.340 0.001 0.000 0.284 24 L C -0.461 176.392 176.870 -0.029 0.000 1.089 24 L CA -0.066 54.756 54.840 -0.031 0.000 0.836 24 L CB 0.386 42.420 42.059 -0.042 0.000 1.184 24 L HN 0.587 nan 8.230 nan 0.000 0.444 25 D N 1.930 122.317 120.400 -0.021 0.000 2.420 25 D HA 0.106 4.746 4.640 0.001 0.000 0.255 25 D C 1.147 177.440 176.300 -0.012 0.000 1.185 25 D CA -0.379 53.610 54.000 -0.017 0.000 0.904 25 D CB 1.469 42.261 40.800 -0.013 0.000 1.102 25 D HN 0.577 nan 8.370 nan 0.000 0.534 26 T N -0.314 114.233 114.554 -0.013 0.000 3.007 26 T HA 0.015 4.365 4.350 0.001 0.000 0.270 26 T C 1.750 176.449 174.700 -0.003 0.000 1.107 26 T CA 0.737 62.833 62.100 -0.006 0.000 1.118 26 T CB 0.054 68.920 68.868 -0.003 0.000 0.889 26 T HN 0.293 nan 8.240 nan 0.000 0.506 27 G N 0.766 109.563 108.800 -0.005 0.000 2.813 27 G HA2 0.462 4.423 3.960 0.001 0.000 0.209 27 G HA3 0.462 4.423 3.960 0.001 0.000 0.209 27 G C 0.474 175.373 174.900 -0.001 0.000 1.150 27 G CA 0.080 45.178 45.100 -0.003 0.000 0.785 27 G HN 0.834 nan 8.290 nan 0.000 0.535 28 A N 0.277 123.096 122.820 -0.001 0.000 2.304 28 A HA 0.554 4.874 4.320 0.001 0.000 0.323 28 A C 0.594 178.181 177.584 0.004 0.000 1.195 28 A CA -0.491 51.547 52.037 0.001 0.000 0.826 28 A CB 0.997 19.997 19.000 0.000 0.000 1.184 28 A HN 0.024 nan 8.150 nan 0.000 0.496 29 D N 0.751 121.155 120.400 0.008 0.000 2.149 29 D HA -0.021 4.619 4.640 0.001 0.000 0.201 29 D C 0.027 176.334 176.300 0.012 0.000 0.972 29 D CA 1.496 55.502 54.000 0.010 0.000 0.835 29 D CB 0.267 41.075 40.800 0.012 0.000 0.966 29 D HN 0.630 nan 8.370 nan 0.000 0.476 30 D N -0.681 119.727 120.400 0.013 0.000 2.497 30 D HA 0.309 4.949 4.640 0.001 0.000 0.243 30 D C -0.403 175.907 176.300 0.016 0.000 1.039 30 D CA -0.330 53.681 54.000 0.018 0.000 1.052 30 D CB 1.682 42.495 40.800 0.023 0.000 1.344 30 D HN -0.263 nan 8.370 nan 0.000 0.553 31 T N 0.498 115.064 114.554 0.020 0.000 2.779 31 T HA 0.498 4.848 4.350 0.001 0.000 0.280 31 T C -0.310 174.402 174.700 0.021 0.000 0.987 31 T CA -0.541 61.569 62.100 0.016 0.000 0.966 31 T CB 1.189 70.067 68.868 0.017 0.000 0.933 31 T HN 0.059 nan 8.240 nan 0.000 0.442 32 V N 4.977 124.899 119.914 0.013 0.000 2.588 32 V HA 0.589 4.710 4.120 0.001 0.000 0.304 32 V C -0.717 175.379 176.094 0.002 0.000 1.042 32 V CA -0.945 61.363 62.300 0.013 0.000 0.877 32 V CB 1.786 33.615 31.823 0.011 0.000 0.996 32 V HN 0.712 nan 8.190 nan 0.000 0.425 33 I N 3.105 123.675 120.570 -0.001 0.000 2.608 33 I HA 0.414 4.584 4.170 0.001 0.000 0.295 33 I C 0.513 176.618 176.117 -0.020 0.000 1.049 33 I CA -0.656 60.635 61.300 -0.015 0.000 1.063 33 I CB 2.218 40.202 38.000 -0.027 0.000 1.248 33 I HN 0.919 nan 8.210 nan 0.000 0.424 34 E N 3.423 123.609 120.200 -0.024 0.000 2.438 34 E HA -0.048 4.303 4.350 0.001 0.000 0.261 34 E C -0.278 176.299 176.600 -0.038 0.000 1.103 34 E CA -0.424 55.960 56.400 -0.026 0.000 0.959 34 E CB 0.711 30.396 29.700 -0.024 0.000 0.958 34 E HN 0.407 nan 8.360 nan 0.000 0.447 35 E N 1.683 121.861 120.200 -0.037 0.000 2.608 35 E HA 0.012 4.363 4.350 0.001 0.000 0.259 35 E C -0.362 176.204 176.600 -0.057 0.000 0.951 35 E CA 0.810 57.181 56.400 -0.050 0.000 0.945 35 E CB 0.094 29.768 29.700 -0.043 0.000 0.916 35 E HN 0.547 nan 8.360 nan 0.000 0.477 36 M N 1.141 120.694 119.600 -0.078 0.000 2.833 36 M HA 0.361 4.841 4.480 0.001 0.000 0.270 36 M C -0.917 175.315 176.300 -0.114 0.000 1.209 36 M CA -0.931 54.318 55.300 -0.086 0.000 0.826 36 M CB 1.532 34.077 32.600 -0.092 0.000 1.657 36 M HN 0.187 nan 8.290 nan 0.000 0.492 37 S N 1.182 116.823 115.700 -0.099 0.000 2.489 37 S HA 0.753 5.223 4.470 0.001 0.000 0.277 37 S C -1.028 173.473 174.600 -0.164 0.000 1.230 37 S CA -0.507 57.634 58.200 -0.098 0.000 1.053 37 S CB 0.055 63.225 63.200 -0.049 0.000 0.955 37 S HN 0.586 nan 8.310 nan 0.000 0.488 38 L N 5.681 126.762 121.223 -0.237 0.000 2.422 38 L HA 0.552 4.892 4.340 0.001 0.000 0.264 38 L C -2.248 174.565 176.870 -0.095 0.000 0.984 38 L CA -2.055 52.587 54.840 -0.330 0.000 0.819 38 L CB 2.453 43.989 42.059 -0.871 0.000 1.330 38 L HN 0.533 nan 8.230 nan 0.000 0.410 39 P HA 0.607 nan 4.420 nan 0.000 0.279 39 P C -0.094 177.332 177.300 0.210 0.000 1.252 39 P CA 0.003 63.165 63.100 0.103 0.000 0.811 39 P CB 1.303 33.036 31.700 0.055 0.000 1.035 40 G N -1.431 107.501 108.800 0.219 0.000 2.631 40 G HA2 0.305 4.265 3.960 0.001 0.000 0.504 40 G HA3 0.305 4.265 3.960 0.001 0.000 0.504 40 G C -0.351 174.708 174.900 0.264 0.000 1.306 40 G CA -0.434 44.793 45.100 0.213 0.000 0.897 40 G HN 0.673 nan 8.290 nan 0.000 0.520 41 R N -0.433 120.147 120.500 0.134 0.000 2.582 41 R HA 0.726 5.066 4.340 0.001 0.000 0.271 41 R C 0.534 176.821 176.300 -0.021 0.000 1.078 41 R CA 0.823 56.917 56.100 -0.009 0.000 1.127 41 R CB 0.397 30.647 30.300 -0.083 0.000 1.038 41 R HN 1.966 nan 8.270 nan 0.000 0.500 42 W N 0.194 121.327 121.300 -0.279 0.000 3.062 42 W HA 0.609 5.270 4.660 0.000 0.000 0.336 42 W C -1.152 175.208 176.519 -0.264 0.000 1.224 42 W CA -1.106 55.949 57.345 -0.484 0.000 1.159 42 W CB 1.158 29.987 29.460 -1.053 0.000 1.454 42 W HN 0.803 nan 8.180 nan 0.000 0.569 43 K N 1.377 121.816 120.400 0.065 0.000 2.371 43 K HA 0.571 4.891 4.320 0.001 0.000 0.251 43 K C -2.832 173.935 176.600 0.277 0.000 0.934 43 K CA -1.905 54.394 56.287 0.020 0.000 0.798 43 K CB 2.653 35.120 32.500 -0.054 0.000 1.204 43 K HN -0.005 nan 8.250 nan 0.000 0.427 44 P HA 0.120 nan 4.420 nan 0.000 0.271 44 P C -1.071 176.307 177.300 0.129 0.000 1.216 44 P CA -0.220 63.047 63.100 0.277 0.000 0.771 44 P CB 0.744 32.587 31.700 0.237 0.000 0.864 45 K N 2.587 123.048 120.400 0.100 0.000 2.443 45 K HA 0.590 4.910 4.320 0.001 0.000 0.251 45 K C -0.241 176.390 176.600 0.053 0.000 0.972 45 K CA -0.886 55.439 56.287 0.064 0.000 0.833 45 K CB 1.880 34.414 32.500 0.057 0.000 1.317 45 K HN 0.438 nan 8.250 nan 0.000 0.441 46 M N 3.001 122.628 119.600 0.045 0.000 2.181 46 M HA 0.497 4.978 4.480 0.001 0.000 0.323 46 M C 0.039 176.372 176.300 0.055 0.000 1.004 46 M CA -0.665 54.663 55.300 0.046 0.000 0.941 46 M CB 0.612 33.231 32.600 0.031 0.000 1.579 46 M HN 0.627 nan 8.290 nan 0.000 0.427 47 I N -0.755 119.857 120.570 0.069 0.000 3.108 47 I HA 1.045 5.215 4.170 0.001 0.000 0.312 47 I C 0.214 176.388 176.117 0.094 0.000 1.095 47 I CA -0.695 60.646 61.300 0.068 0.000 1.000 47 I CB 2.399 40.429 38.000 0.050 0.000 1.229 47 I HN 0.775 nan 8.210 nan 0.000 0.454 48 G N 1.331 110.174 108.800 0.071 0.000 2.722 48 G HA2 0.409 4.369 3.960 0.001 0.000 0.686 48 G HA3 0.409 4.369 3.960 0.001 0.000 0.686 48 G C 0.230 175.183 174.900 0.088 0.000 1.282 48 G CA -0.192 44.945 45.100 0.060 0.000 0.817 48 G HN 2.631 nan 8.290 nan 0.000 0.605 49 G N 0.140 108.960 108.800 0.032 0.000 2.569 49 G HA2 0.017 3.978 3.960 0.001 0.000 0.259 49 G HA3 0.017 3.978 3.960 0.001 0.000 0.259 49 G C 0.360 175.303 174.900 0.071 0.000 1.263 49 G CA 0.271 45.397 45.100 0.043 0.000 0.928 49 G HN 1.848 nan 8.290 nan 0.000 0.572 50 I N 2.365 122.992 120.570 0.095 0.000 2.322 50 I HA 0.427 4.597 4.170 0.001 0.000 0.292 50 I C 1.528 177.694 176.117 0.082 0.000 1.060 50 I CA 1.089 62.434 61.300 0.075 0.000 1.309 50 I CB 0.477 38.517 38.000 0.066 0.000 1.415 50 I HN 1.861 nan 8.210 nan 0.000 0.492 51 G N 4.445 113.281 108.800 0.060 0.000 2.283 51 G HA2 -0.018 3.943 3.960 0.001 0.000 0.280 51 G HA3 -0.018 3.943 3.960 0.001 0.000 0.280 51 G C 0.545 175.478 174.900 0.055 0.000 1.029 51 G CA 0.153 45.282 45.100 0.048 0.000 0.840 51 G HN 1.514 nan 8.290 nan 0.000 0.505 52 G N -2.854 105.996 108.800 0.084 0.000 3.055 52 G HA2 0.208 4.168 3.960 0.001 0.000 0.686 52 G HA3 0.208 4.168 3.960 0.001 0.000 0.686 52 G C -0.108 174.876 174.900 0.140 0.000 1.087 52 G CA 0.038 45.195 45.100 0.094 0.000 0.779 52 G HN 1.369 nan 8.290 nan 0.000 0.599 53 F N 1.986 121.940 119.950 0.008 0.000 2.557 53 F HA 0.491 5.018 4.527 0.000 0.000 0.300 53 F C 1.125 176.929 175.800 0.006 0.000 0.867 53 F CA 0.243 58.246 58.000 0.006 0.000 1.085 53 F CB 0.462 39.465 39.000 0.004 0.000 0.907 53 F HN 0.670 nan 8.300 nan 0.000 0.700 54 I N 2.139 122.865 120.570 0.260 0.000 2.377 54 I HA 0.296 4.467 4.170 0.001 0.000 0.293 54 I C -0.601 175.564 176.117 0.080 0.000 0.987 54 I CA -0.638 60.760 61.300 0.164 0.000 1.185 54 I CB 1.271 39.361 38.000 0.150 0.000 1.341 54 I HN -0.025 nan 8.210 nan 0.000 0.455 55 K N 7.400 127.829 120.400 0.048 0.000 2.339 55 K HA 0.462 4.782 4.320 0.001 0.000 0.286 55 K C -0.800 175.807 176.600 0.013 0.000 1.050 55 K CA -0.465 55.840 56.287 0.030 0.000 0.956 55 K CB 0.933 33.447 32.500 0.023 0.000 0.990 55 K HN 0.570 nan 8.250 nan 0.000 0.475 56 V N 0.989 120.910 119.914 0.013 0.000 3.141 56 V HA 0.624 4.744 4.120 0.001 0.000 0.312 56 V C -0.929 175.142 176.094 -0.037 0.000 1.157 56 V CA -1.259 61.032 62.300 -0.016 0.000 1.041 56 V CB 1.836 33.667 31.823 0.014 0.000 1.071 56 V HN 0.741 nan 8.190 nan 0.000 0.441 57 R N 1.441 121.878 120.500 -0.106 0.000 2.295 57 R HA 0.465 4.806 4.340 0.001 0.000 0.324 57 R C -0.718 175.574 176.300 -0.013 0.000 0.968 57 R CA -0.439 55.551 56.100 -0.184 0.000 0.837 57 R CB 1.848 31.729 30.300 -0.698 0.000 1.133 57 R HN 0.888 nan 8.270 nan 0.000 0.450 58 Q N 3.563 123.390 119.800 0.046 0.000 2.322 58 Q HA 0.172 4.512 4.340 0.001 0.000 0.256 58 Q C -1.379 174.625 176.000 0.006 0.000 0.960 58 Q CA -0.316 55.529 55.803 0.069 0.000 0.934 58 Q CB 0.612 29.393 28.738 0.072 0.000 1.200 58 Q HN 0.515 nan 8.270 nan 0.000 0.435 59 Y N 2.685 123.053 120.300 0.113 0.000 2.331 59 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 59 Y C -0.136 175.809 175.900 0.075 0.000 0.992 59 Y CA -0.700 57.469 58.100 0.115 0.000 1.121 59 Y CB 1.390 39.899 38.460 0.081 0.000 1.184 59 Y HN 0.597 nan 8.280 nan 0.000 0.469 60 D N 2.346 122.862 120.400 0.194 0.000 2.268 60 D HA 0.163 4.803 4.640 0.001 0.000 0.249 60 D C -0.199 176.173 176.300 0.120 0.000 1.008 60 D CA -0.223 53.852 54.000 0.125 0.000 0.939 60 D CB 1.093 41.940 40.800 0.079 0.000 1.170 60 D HN 0.479 nan 8.370 nan 0.000 0.468 61 Q N 0.000 119.849 119.800 0.082 0.000 2.468 61 Q HA -0.168 4.172 4.340 0.001 0.000 0.289 61 Q C -0.558 175.480 176.000 0.063 0.000 1.299 61 Q CA 0.599 56.440 55.803 0.063 0.000 0.838 61 Q CB -1.021 27.750 28.738 0.056 0.000 1.195 61 Q HN 0.406 nan 8.270 nan 0.000 0.456 62 I N 1.063 121.671 120.570 0.064 0.000 2.365 62 I HA 0.309 4.480 4.170 0.001 0.000 0.291 62 I C 1.100 177.231 176.117 0.023 0.000 1.004 62 I CA -0.661 60.662 61.300 0.039 0.000 1.311 62 I CB 0.961 38.978 38.000 0.029 0.000 1.401 62 I HN 0.098 nan 8.210 nan 0.000 0.491 63 I N 6.985 127.562 120.570 0.011 0.000 2.331 63 I HA 0.379 4.549 4.170 0.001 0.000 0.292 63 I C 0.053 176.170 176.117 0.001 0.000 0.998 63 I CA -0.211 61.094 61.300 0.009 0.000 1.267 63 I CB 1.481 39.485 38.000 0.007 0.000 1.386 63 I HN 0.403 nan 8.210 nan 0.000 0.476 64 I N 6.298 126.871 120.570 0.006 0.000 2.465 64 I HA 0.352 4.522 4.170 0.001 0.000 0.291 64 I C -0.595 175.530 176.117 0.013 0.000 1.014 64 I CA -0.448 60.854 61.300 0.003 0.000 1.093 64 I CB 1.871 39.871 38.000 0.001 0.000 1.267 64 I HN 0.646 nan 8.210 nan 0.000 0.431 65 E N 7.752 127.959 120.200 0.011 0.000 2.174 65 E HA 0.502 4.852 4.350 0.001 0.000 0.282 65 E C -1.385 175.232 176.600 0.028 0.000 0.992 65 E CA -0.590 55.824 56.400 0.023 0.000 0.803 65 E CB 1.272 30.980 29.700 0.014 0.000 1.090 65 E HN 0.530 nan 8.360 nan 0.000 0.396 66 I N 4.525 125.125 120.570 0.050 0.000 2.439 66 I HA 0.175 4.346 4.170 0.001 0.000 0.283 66 I C -0.346 175.809 176.117 0.063 0.000 1.023 66 I CA -0.907 60.414 61.300 0.036 0.000 1.100 66 I CB 1.307 39.316 38.000 0.016 0.000 1.238 66 I HN 0.719 nan 8.210 nan 0.000 0.445 67 C N 4.942 124.271 119.300 0.047 0.000 4.028 67 C HA -0.141 4.319 4.460 0.001 0.000 0.300 67 C C 1.609 176.693 174.990 0.157 0.000 1.399 67 C CA 0.522 59.581 59.018 0.067 0.000 2.051 67 C CB -2.675 25.082 27.740 0.029 0.000 1.318 67 C HN 1.347 nan 8.230 nan 0.000 0.696 68 G N -0.611 108.254 108.800 0.108 0.000 2.148 68 G HA2 -0.256 3.704 3.960 0.001 0.000 0.254 68 G HA3 -0.256 3.704 3.960 0.001 0.000 0.254 68 G C -0.156 174.754 174.900 0.016 0.000 0.981 68 G CA 0.630 45.771 45.100 0.067 0.000 0.670 68 G HN 0.948 nan 8.290 nan 0.000 0.528 69 H N 0.488 119.554 119.070 -0.007 0.000 2.539 69 H HA 0.315 4.871 4.556 0.000 0.000 0.332 69 H C 0.045 175.370 175.328 -0.006 0.000 1.031 69 H CA -0.701 55.344 56.048 -0.006 0.000 1.206 69 H CB 1.136 30.894 29.762 -0.007 0.000 1.446 69 H HN 0.209 nan 8.280 nan 0.000 0.496 70 K N 1.914 122.348 120.400 0.056 0.000 2.249 70 K HA 0.547 4.867 4.320 0.001 0.000 0.280 70 K C -0.367 176.263 176.600 0.049 0.000 1.033 70 K CA -0.464 55.847 56.287 0.039 0.000 0.946 70 K CB 1.355 33.861 32.500 0.010 0.000 1.005 70 K HN 0.519 nan 8.250 nan 0.000 0.469 71 A N 3.379 126.223 122.820 0.039 0.000 2.386 71 A HA 0.640 4.960 4.320 0.001 0.000 0.311 71 A C -1.173 176.426 177.584 0.025 0.000 1.068 71 A CA -0.813 51.244 52.037 0.033 0.000 0.743 71 A CB 0.897 19.915 19.000 0.030 0.000 1.258 71 A HN 0.811 nan 8.150 nan 0.000 0.429 72 I N 1.467 122.052 120.570 0.025 0.000 2.465 72 I HA 0.767 4.937 4.170 0.001 0.000 0.291 72 I C 0.172 176.306 176.117 0.028 0.000 1.014 72 I CA 0.261 61.577 61.300 0.025 0.000 1.093 72 I CB 1.855 39.869 38.000 0.024 0.000 1.267 72 I HN 1.004 nan 8.210 nan 0.000 0.431 73 G N 3.755 112.576 108.800 0.034 0.000 2.340 73 G HA2 0.247 4.207 3.960 0.001 0.000 0.299 73 G HA3 0.247 4.207 3.960 0.001 0.000 0.299 73 G C -1.385 173.547 174.900 0.053 0.000 1.291 73 G CA -0.590 44.533 45.100 0.039 0.000 0.841 73 G HN 0.431 nan 8.290 nan 0.000 0.500 74 T N 0.597 115.184 114.554 0.056 0.000 2.856 74 T HA 0.532 4.883 4.350 0.001 0.000 0.292 74 T C 0.271 175.016 174.700 0.076 0.000 0.980 74 T CA 0.111 62.256 62.100 0.076 0.000 1.091 74 T CB 0.997 69.904 68.868 0.065 0.000 0.936 74 T HN 1.456 nan 8.240 nan 0.000 0.503 75 V N 2.407 122.386 119.914 0.108 0.000 2.588 75 V HA 0.677 4.797 4.120 0.001 0.000 0.304 75 V C -0.733 175.440 176.094 0.132 0.000 1.042 75 V CA -1.184 61.172 62.300 0.092 0.000 0.877 75 V CB 1.328 33.185 31.823 0.057 0.000 0.996 75 V HN 0.734 nan 8.190 nan 0.000 0.425 76 L N 4.743 126.020 121.223 0.089 0.000 2.275 76 L HA 0.673 5.013 4.340 0.001 0.000 0.288 76 L C -0.460 176.452 176.870 0.070 0.000 1.046 76 L CA -0.685 54.208 54.840 0.088 0.000 0.805 76 L CB 1.747 43.840 42.059 0.057 0.000 1.193 76 L HN 0.530 nan 8.230 nan 0.000 0.426 77 V N 2.726 122.691 119.914 0.085 0.000 2.384 77 V HA 0.911 5.031 4.120 0.001 0.000 0.287 77 V C 0.420 176.509 176.094 -0.009 0.000 1.020 77 V CA -0.191 62.130 62.300 0.034 0.000 0.850 77 V CB 1.220 33.074 31.823 0.052 0.000 0.987 77 V HN 0.981 nan 8.190 nan 0.000 0.436 78 G N 5.354 114.144 108.800 -0.017 0.000 2.428 78 G HA2 0.466 4.427 3.960 0.001 0.000 0.304 78 G HA3 0.466 4.427 3.960 0.001 0.000 0.304 78 G C -3.166 171.724 174.900 -0.016 0.000 1.303 78 G CA -0.641 44.444 45.100 -0.024 0.000 0.825 78 G HN 0.369 nan 8.290 nan 0.000 0.484 79 P HA 0.177 nan 4.420 nan 0.000 0.231 79 P C 0.180 177.480 177.300 -0.001 0.000 1.756 79 P CA 0.355 63.452 63.100 -0.005 0.000 0.990 79 P CB -0.143 31.558 31.700 0.002 0.000 1.973 80 T N 2.240 116.791 114.554 -0.005 0.000 2.889 80 T HA 0.293 4.643 4.350 0.001 0.000 0.291 80 T C -0.970 173.725 174.700 -0.009 0.000 0.995 80 T CA -1.940 60.157 62.100 -0.005 0.000 1.092 80 T CB 0.667 69.532 68.868 -0.004 0.000 0.954 80 T HN 0.097 nan 8.240 nan 0.000 0.506 81 P HA 0.125 nan 4.420 nan 0.000 0.225 81 P C -0.188 177.105 177.300 -0.012 0.000 1.156 81 P CA 0.348 63.441 63.100 -0.012 0.000 0.787 81 P CB 0.300 31.992 31.700 -0.014 0.000 0.802 82 V N 1.070 120.977 119.914 -0.012 0.000 2.733 82 V HA 0.219 4.339 4.120 0.001 0.000 0.306 82 V C -0.451 175.636 176.094 -0.011 0.000 1.084 82 V CA -0.979 61.314 62.300 -0.012 0.000 0.905 82 V CB 2.030 33.846 31.823 -0.012 0.000 1.010 82 V HN -0.062 nan 8.190 nan 0.000 0.424 83 N N 4.469 123.162 118.700 -0.012 0.000 2.475 83 N HA 0.415 5.156 4.740 0.001 0.000 0.267 83 N C -0.717 174.787 175.510 -0.011 0.000 1.169 83 N CA 0.207 53.250 53.050 -0.012 0.000 0.947 83 N CB 1.283 39.761 38.487 -0.015 0.000 1.061 83 N HN 0.546 nan 8.380 nan 0.000 0.466 84 I N 3.309 123.874 120.570 -0.008 0.000 2.389 84 I HA 0.259 4.429 4.170 0.001 0.000 0.288 84 I C -0.255 175.859 176.117 -0.005 0.000 0.999 84 I CA -0.731 60.564 61.300 -0.007 0.000 1.129 84 I CB 1.536 39.533 38.000 -0.005 0.000 1.288 84 I HN 0.175 nan 8.210 nan 0.000 0.444 85 I N 5.986 126.551 120.570 -0.008 0.000 2.291 85 I HA 0.342 4.512 4.170 0.001 0.000 0.290 85 I C 0.871 176.985 176.117 -0.006 0.000 1.050 85 I CA 0.068 61.364 61.300 -0.007 0.000 1.245 85 I CB 0.344 38.337 38.000 -0.011 0.000 1.405 85 I HN 0.584 nan 8.210 nan 0.000 0.478 86 G N 5.758 114.558 108.800 -0.000 0.000 2.557 86 G HA2 0.393 4.353 3.960 0.001 0.000 0.302 86 G HA3 0.393 4.353 3.960 0.001 0.000 0.302 86 G C 0.867 175.768 174.900 0.002 0.000 1.311 86 G CA -0.551 44.550 45.100 0.001 0.000 1.030 86 G HN 0.548 nan 8.290 nan 0.000 0.509 87 R N 0.137 120.639 120.500 0.003 0.000 2.152 87 R HA -0.127 4.213 4.340 0.001 0.000 0.232 87 R C 2.358 178.662 176.300 0.007 0.000 1.117 87 R CA 1.378 57.480 56.100 0.004 0.000 0.981 87 R CB -0.143 30.160 30.300 0.005 0.000 0.870 87 R HN 0.697 nan 8.270 nan 0.000 0.451 88 N N 1.206 119.912 118.700 0.010 0.000 2.223 88 N HA -0.189 4.551 4.740 0.001 0.000 0.185 88 N C 1.561 177.079 175.510 0.014 0.000 1.016 88 N CA 1.413 54.472 53.050 0.014 0.000 0.863 88 N CB -0.238 38.261 38.487 0.019 0.000 0.983 88 N HN 0.294 nan 8.380 nan 0.000 0.429 89 L N -0.070 121.160 121.223 0.011 0.000 2.357 89 L HA 0.195 4.536 4.340 0.001 0.000 0.211 89 L C 2.476 179.349 176.870 0.005 0.000 1.075 89 L CA 0.046 54.893 54.840 0.011 0.000 0.830 89 L CB -0.165 41.900 42.059 0.011 0.000 0.996 89 L HN 0.005 nan 8.230 nan 0.000 0.467 90 L N 0.114 121.336 121.223 -0.001 0.000 2.079 90 L HA -0.201 4.139 4.340 0.001 0.000 0.210 90 L C 2.821 179.687 176.870 -0.007 0.000 1.081 90 L CA 2.009 56.843 54.840 -0.010 0.000 0.752 90 L CB -1.036 41.016 42.059 -0.013 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.818 110.736 114.554 0.000 0.000 2.867 91 T HA -0.176 4.175 4.350 0.001 0.000 0.268 91 T C 1.830 176.535 174.700 0.008 0.000 1.057 91 T CA 0.668 62.770 62.100 0.003 0.000 1.136 91 T CB -0.191 68.680 68.868 0.006 0.000 0.874 91 T HN 0.248 nan 8.240 nan 0.000 0.466 92 Q N 1.327 121.134 119.800 0.012 0.000 2.167 92 Q HA 0.058 4.398 4.340 0.001 0.000 0.202 92 Q C 2.438 178.456 176.000 0.030 0.000 0.970 92 Q CA 1.284 57.100 55.803 0.020 0.000 0.855 92 Q CB -0.407 28.344 28.738 0.022 0.000 0.911 92 Q HN 0.889 nan 8.270 nan 0.000 0.438 93 I N -4.122 116.463 120.570 0.024 0.000 3.793 93 I HA 0.338 4.509 4.170 0.001 0.000 0.315 93 I C 0.827 176.952 176.117 0.013 0.000 1.275 93 I CA 0.606 61.929 61.300 0.038 0.000 1.214 93 I CB -0.113 37.892 38.000 0.010 0.000 1.018 93 I HN 0.122 nan 8.210 nan 0.000 0.439 94 G N 1.647 110.449 108.800 0.004 0.000 2.182 94 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 94 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 94 G C 0.183 175.066 174.900 -0.029 0.000 1.042 94 G CA 0.076 45.174 45.100 -0.003 0.000 0.775 94 G HN 0.596 nan 8.290 nan 0.000 0.501 95 C N 1.928 121.205 119.300 -0.038 0.000 2.585 95 C HA 0.805 5.266 4.460 0.001 0.000 0.406 95 C C 1.174 176.146 174.990 -0.029 0.000 1.312 95 C CA 0.800 59.789 59.018 -0.050 0.000 1.924 95 C CB -0.358 27.350 27.740 -0.053 0.000 2.578 95 C HN 1.117 nan 8.230 nan 0.000 0.580 96 T N 4.600 119.137 114.554 -0.028 0.000 2.906 96 T HA 0.604 4.954 4.350 0.001 0.000 0.295 96 T C -0.802 173.897 174.700 -0.002 0.000 1.075 96 T CA -0.819 61.273 62.100 -0.013 0.000 1.005 96 T CB 0.962 69.820 68.868 -0.017 0.000 1.136 96 T HN 0.607 nan 8.240 nan 0.000 0.498 97 L N 2.150 123.387 121.223 0.024 0.000 2.312 97 L HA 0.540 4.881 4.340 0.001 0.000 0.281 97 L C 0.212 177.127 176.870 0.076 0.000 1.070 97 L CA -0.768 54.114 54.840 0.070 0.000 0.805 97 L CB 0.747 42.880 42.059 0.123 0.000 1.174 97 L HN 0.673 nan 8.230 nan 0.000 0.434 98 N N 3.514 122.283 118.700 0.115 0.000 2.371 98 N HA 0.598 5.338 4.740 0.001 0.000 0.291 98 N C -1.248 174.383 175.510 0.201 0.000 1.053 98 N CA -0.326 52.758 53.050 0.057 0.000 0.870 98 N CB 2.714 41.206 38.487 0.008 0.000 1.503 98 N HN 0.401 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 99 F CB 0.000 39.001 39.000 0.001 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574