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 1xl2_1_A 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.717 120.530 119.800 0.022 0.000 2.307 2 Q HA 0.697 5.041 4.340 0.007 0.000 0.262 2 Q C -1.119 174.898 176.000 0.028 0.000 0.961 2 Q CA -0.594 55.222 55.803 0.023 0.000 0.882 2 Q CB 0.917 29.674 28.738 0.033 0.000 1.264 2 Q HN 0.390 nan 8.270 nan 0.000 0.446 3 I N 3.952 124.533 120.570 0.018 0.000 2.418 3 I HA 0.291 4.465 4.170 0.007 0.000 0.287 3 I C 0.276 176.401 176.117 0.015 0.000 1.008 3 I CA -0.764 60.549 61.300 0.021 0.000 1.104 3 I CB 1.938 39.941 38.000 0.005 0.000 1.264 3 I HN 0.717 nan 8.210 nan 0.000 0.438 4 T N 3.509 118.092 114.554 0.048 0.000 2.824 4 T HA 0.528 4.882 4.350 0.007 0.000 0.277 4 T C 0.357 175.032 174.700 -0.042 0.000 0.975 4 T CA -0.602 61.509 62.100 0.018 0.000 0.966 4 T CB 1.458 70.458 68.868 0.220 0.000 1.054 4 T HN 0.488 nan 8.240 nan 0.000 0.533 5 L N -0.131 120.948 121.223 -0.240 0.000 3.168 5 L HA 0.281 4.625 4.340 0.007 0.000 0.277 5 L C 1.314 178.043 176.870 -0.234 0.000 1.245 5 L CA -0.545 54.159 54.840 -0.227 0.000 1.035 5 L CB 0.046 41.938 42.059 -0.278 0.000 1.399 5 L HN 0.723 nan 8.230 nan 0.000 0.580 6 W N 1.751 123.045 121.300 -0.010 0.000 2.595 6 W HA 0.005 4.661 4.660 -0.007 0.000 0.257 6 W C 1.109 177.622 176.519 -0.010 0.000 1.267 6 W CA 0.442 57.781 57.345 -0.011 0.000 1.300 6 W CB 0.176 29.631 29.460 -0.008 0.000 1.120 6 W HN 0.398 nan 8.180 nan 0.000 0.618 7 Q N -0.371 119.530 119.800 0.167 0.000 2.445 7 Q HA 0.505 4.849 4.340 0.007 0.000 0.281 7 Q C -0.195 175.827 176.000 0.037 0.000 1.101 7 Q CA -0.989 54.868 55.803 0.090 0.000 0.833 7 Q CB 1.306 30.095 28.738 0.085 0.000 1.416 7 Q HN -0.149 nan 8.270 nan 0.000 0.451 8 R N 1.390 121.903 120.500 0.022 0.000 2.538 8 R HA 0.081 4.425 4.340 0.007 0.000 0.282 8 R C -1.862 174.441 176.300 0.005 0.000 1.009 8 R CA -0.977 55.124 56.100 0.003 0.000 1.063 8 R CB 0.014 30.315 30.300 0.002 0.000 0.945 8 R HN 0.475 nan 8.270 nan 0.000 0.414 9 P HA 0.044 nan 4.420 nan 0.000 0.230 9 P C -0.681 176.617 177.300 -0.003 0.000 1.791 9 P CA 0.177 63.274 63.100 -0.004 0.000 1.020 9 P CB 0.010 31.700 31.700 -0.017 0.000 1.977 10 L N 2.385 123.610 121.223 0.003 0.000 2.319 10 L HA 0.359 4.703 4.340 0.007 0.000 0.280 10 L C 0.954 177.827 176.870 0.005 0.000 1.099 10 L CA -0.550 54.291 54.840 0.003 0.000 0.828 10 L CB 1.146 43.208 42.059 0.004 0.000 1.150 10 L HN 0.101 nan 8.230 nan 0.000 0.442 11 V N -0.524 119.392 119.914 0.004 0.000 3.102 11 V HA 0.595 4.719 4.120 0.007 0.000 0.312 11 V C -0.013 176.085 176.094 0.007 0.000 1.135 11 V CA -0.672 61.633 62.300 0.007 0.000 1.022 11 V CB 1.936 33.763 31.823 0.007 0.000 1.056 11 V HN 0.616 nan 8.190 nan 0.000 0.436 12 T N 4.655 119.215 114.554 0.011 0.000 2.832 12 T HA 0.603 4.957 4.350 0.007 0.000 0.296 12 T C 0.063 174.770 174.700 0.012 0.000 0.968 12 T CA 0.199 62.305 62.100 0.009 0.000 1.107 12 T CB 0.249 69.123 68.868 0.010 0.000 0.916 12 T HN 0.938 nan 8.240 nan 0.000 0.517 13 I N -0.033 120.541 120.570 0.006 0.000 2.693 13 I HA 0.743 4.918 4.170 0.007 0.000 0.303 13 I C -0.539 175.579 176.117 0.002 0.000 1.025 13 I CA -1.233 60.071 61.300 0.007 0.000 1.086 13 I CB 2.061 40.062 38.000 0.002 0.000 1.268 13 I HN 0.367 nan 8.210 nan 0.000 0.440 14 K N 5.984 126.386 120.400 0.003 0.000 2.413 14 K HA 0.662 4.986 4.320 0.007 0.000 0.257 14 K C -1.790 174.805 176.600 -0.008 0.000 0.946 14 K CA -0.673 55.612 56.287 -0.003 0.000 0.823 14 K CB 1.885 34.385 32.500 0.000 0.000 1.109 14 K HN 0.838 nan 8.250 nan 0.000 0.427 15 I N 2.847 123.407 120.570 -0.017 0.000 2.607 15 I HA 0.336 4.510 4.170 0.007 0.000 0.290 15 I C 0.266 176.360 176.117 -0.038 0.000 1.129 15 I CA -0.011 61.272 61.300 -0.028 0.000 1.042 15 I CB 1.738 39.716 38.000 -0.037 0.000 1.242 15 I HN 0.888 nan 8.210 nan 0.000 0.421 16 G N 4.781 113.557 108.800 -0.039 0.000 2.341 16 G HA2 -0.158 3.806 3.960 0.007 0.000 0.292 16 G HA3 -0.158 3.806 3.960 0.007 0.000 0.292 16 G C 1.038 175.921 174.900 -0.029 0.000 1.021 16 G CA 0.560 45.635 45.100 -0.041 0.000 0.905 16 G HN 2.073 nan 8.290 nan 0.000 0.508 17 G N -2.123 106.666 108.800 -0.020 0.000 2.189 17 G HA2 -0.267 3.697 3.960 0.007 0.000 0.267 17 G HA3 -0.267 3.697 3.960 0.007 0.000 0.267 17 G C 0.286 175.177 174.900 -0.015 0.000 0.975 17 G CA 1.133 46.224 45.100 -0.014 0.000 0.644 17 G HN 1.198 nan 8.290 nan 0.000 0.537 18 Q N -0.282 119.506 119.800 -0.019 0.000 2.274 18 Q HA 0.633 4.977 4.340 0.007 0.000 0.260 18 Q C 0.221 176.212 176.000 -0.015 0.000 0.974 18 Q CA -0.647 55.145 55.803 -0.018 0.000 0.876 18 Q CB 2.033 30.756 28.738 -0.025 0.000 1.297 18 Q HN 0.381 nan 8.270 nan 0.000 0.446 19 L N 2.302 123.518 121.223 -0.011 0.000 2.305 19 L HA 0.457 4.801 4.340 0.007 0.000 0.281 19 L C 0.179 177.043 176.870 -0.010 0.000 1.085 19 L CA -0.107 54.729 54.840 -0.008 0.000 0.813 19 L CB 0.519 42.575 42.059 -0.004 0.000 1.157 19 L HN 0.380 nan 8.230 nan 0.000 0.436 20 K N 2.206 122.600 120.400 -0.009 0.000 2.480 20 K HA 0.487 4.811 4.320 0.007 0.000 0.258 20 K C -1.220 175.377 176.600 -0.006 0.000 0.990 20 K CA -1.056 55.225 56.287 -0.010 0.000 0.857 20 K CB 2.444 34.935 32.500 -0.016 0.000 1.384 20 K HN 0.333 nan 8.250 nan 0.000 0.446 21 E N 0.846 121.042 120.200 -0.006 0.000 2.191 21 E HA 0.582 4.936 4.350 0.007 0.000 0.278 21 E C -1.067 175.530 176.600 -0.005 0.000 0.972 21 E CA -0.500 55.898 56.400 -0.003 0.000 0.804 21 E CB 1.944 31.642 29.700 -0.002 0.000 1.110 21 E HN 0.673 nan 8.360 nan 0.000 0.394 22 A N 2.429 125.247 122.820 -0.004 0.000 2.556 22 A HA 0.574 4.898 4.320 0.007 0.000 0.294 22 A C -1.475 176.105 177.584 -0.006 0.000 1.091 22 A CA -0.721 51.312 52.037 -0.006 0.000 0.704 22 A CB 1.245 20.241 19.000 -0.007 0.000 1.300 22 A HN 0.423 nan 8.150 nan 0.000 0.406 23 L N 1.316 122.534 121.223 -0.009 0.000 2.275 23 L HA 0.540 4.884 4.340 0.007 0.000 0.288 23 L C -0.701 176.161 176.870 -0.013 0.000 1.046 23 L CA -0.244 54.590 54.840 -0.011 0.000 0.805 23 L CB 0.687 42.739 42.059 -0.012 0.000 1.193 23 L HN 0.570 nan 8.230 nan 0.000 0.426 24 L N 5.068 126.282 121.223 -0.015 0.000 2.385 24 L HA 0.277 4.621 4.340 0.007 0.000 0.281 24 L C -0.411 176.446 176.870 -0.022 0.000 1.106 24 L CA -0.030 54.798 54.840 -0.019 0.000 0.856 24 L CB 0.268 42.313 42.059 -0.023 0.000 1.186 24 L HN 0.584 nan 8.230 nan 0.000 0.453 25 D N 2.094 122.482 120.400 -0.020 0.000 2.420 25 D HA 0.095 4.739 4.640 0.007 0.000 0.255 25 D C 1.217 177.505 176.300 -0.021 0.000 1.185 25 D CA -0.367 53.620 54.000 -0.022 0.000 0.904 25 D CB 1.399 42.187 40.800 -0.020 0.000 1.102 25 D HN 0.583 nan 8.370 nan 0.000 0.534 26 T N -0.385 114.155 114.554 -0.023 0.000 3.007 26 T HA -0.012 4.342 4.350 0.007 0.000 0.270 26 T C 1.725 176.415 174.700 -0.018 0.000 1.107 26 T CA 0.800 62.889 62.100 -0.018 0.000 1.118 26 T CB 0.049 68.906 68.868 -0.018 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 G N 0.720 109.506 108.800 -0.023 0.000 2.813 27 G HA2 0.468 4.432 3.960 0.007 0.000 0.209 27 G HA3 0.468 4.432 3.960 0.007 0.000 0.209 27 G C 0.506 175.393 174.900 -0.021 0.000 1.150 27 G CA 0.044 45.130 45.100 -0.023 0.000 0.785 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.531 123.340 122.820 -0.018 0.000 2.274 28 A HA 0.512 4.836 4.320 0.007 0.000 0.309 28 A C 0.725 178.304 177.584 -0.009 0.000 1.226 28 A CA -0.453 51.575 52.037 -0.015 0.000 0.853 28 A CB 0.744 19.736 19.000 -0.014 0.000 1.146 28 A HN 0.060 nan 8.150 nan 0.000 0.518 29 D N 0.904 121.300 120.400 -0.006 0.000 2.178 29 D HA -0.033 4.611 4.640 0.007 0.000 0.202 29 D C -0.110 176.195 176.300 0.008 0.000 0.974 29 D CA 1.472 55.473 54.000 0.002 0.000 0.841 29 D CB 0.246 41.050 40.800 0.006 0.000 0.953 29 D HN 0.611 nan 8.370 nan 0.000 0.478 30 D N -0.419 119.986 120.400 0.008 0.000 2.419 30 D HA 0.229 4.873 4.640 0.007 0.000 0.234 30 D C -0.350 175.958 176.300 0.013 0.000 1.014 30 D CA -0.331 53.679 54.000 0.016 0.000 0.919 30 D CB 1.744 42.559 40.800 0.025 0.000 1.366 30 D HN -0.275 nan 8.370 nan 0.000 0.490 31 T N 0.687 115.252 114.554 0.019 0.000 2.780 31 T HA 0.412 4.766 4.350 0.007 0.000 0.294 31 T C -0.070 174.642 174.700 0.020 0.000 0.949 31 T CA -0.352 61.758 62.100 0.016 0.000 1.074 31 T CB 0.684 69.563 68.868 0.018 0.000 0.910 31 T HN 0.042 nan 8.240 nan 0.000 0.501 32 V N 5.653 125.574 119.914 0.011 0.000 2.525 32 V HA 0.490 4.614 4.120 0.007 0.000 0.299 32 V C -0.387 175.707 176.094 0.001 0.000 1.034 32 V CA -0.854 61.452 62.300 0.011 0.000 0.863 32 V CB 1.509 33.336 31.823 0.006 0.000 0.999 32 V HN 0.721 nan 8.190 nan 0.000 0.423 33 L N 2.686 123.908 121.223 -0.001 0.000 2.333 33 L HA 0.619 4.963 4.340 0.007 0.000 0.269 33 L C 0.429 177.287 176.870 -0.020 0.000 1.010 33 L CA -0.847 53.984 54.840 -0.015 0.000 0.818 33 L CB 2.040 44.083 42.059 -0.026 0.000 1.306 33 L HN 0.571 nan 8.230 nan 0.000 0.430 34 E N 0.587 120.773 120.200 -0.024 0.000 2.438 34 E HA -0.039 4.315 4.350 0.007 0.000 0.261 34 E C -0.378 176.200 176.600 -0.037 0.000 1.103 34 E CA -0.177 56.206 56.400 -0.027 0.000 0.959 34 E CB 0.491 30.176 29.700 -0.025 0.000 0.958 34 E HN 0.371 nan 8.360 nan 0.000 0.447 35 E N 2.541 122.717 120.200 -0.039 0.000 2.765 35 E HA -0.088 4.266 4.350 0.007 0.000 0.256 35 E C -0.703 175.863 176.600 -0.057 0.000 0.935 35 E CA 0.976 57.345 56.400 -0.051 0.000 0.954 35 E CB 0.007 29.679 29.700 -0.046 0.000 0.908 35 E HN 0.432 nan 8.360 nan 0.000 0.500 36 M N 1.307 120.861 119.600 -0.077 0.000 2.732 36 M HA 0.451 4.935 4.480 0.007 0.000 0.272 36 M C -1.112 175.117 176.300 -0.117 0.000 1.203 36 M CA -0.859 54.387 55.300 -0.089 0.000 0.841 36 M CB 1.700 34.240 32.600 -0.099 0.000 1.685 36 M HN 0.126 nan 8.290 nan 0.000 0.492 37 S N 1.628 117.267 115.700 -0.102 0.000 2.525 37 S HA 0.795 5.269 4.470 0.007 0.000 0.278 37 S C -0.713 173.776 174.600 -0.186 0.000 1.234 37 S CA -0.650 57.489 58.200 -0.101 0.000 1.058 37 S CB 0.616 63.795 63.200 -0.035 0.000 0.983 37 S HN 0.501 nan 8.310 nan 0.000 0.495 38 L N 3.993 125.039 121.223 -0.295 0.000 2.371 38 L HA 0.582 4.926 4.340 0.007 0.000 0.262 38 L C -2.100 174.704 176.870 -0.109 0.000 1.006 38 L CA -2.194 52.422 54.840 -0.373 0.000 0.818 38 L CB 2.095 43.629 42.059 -0.875 0.000 1.354 38 L HN 0.432 nan 8.230 nan 0.000 0.415 39 P HA 0.385 nan 4.420 nan 0.000 0.274 39 P C -0.019 177.393 177.300 0.186 0.000 1.231 39 P CA 0.257 63.405 63.100 0.079 0.000 0.790 39 P CB 1.245 32.969 31.700 0.040 0.000 0.951 40 G N 1.166 110.080 108.800 0.190 0.000 2.698 40 G HA2 -0.155 3.809 3.960 0.007 0.000 0.225 40 G HA3 -0.155 3.809 3.960 0.007 0.000 0.225 40 G C -0.617 174.434 174.900 0.250 0.000 1.345 40 G CA -0.820 44.394 45.100 0.190 0.000 0.871 40 G HN 0.720 nan 8.290 nan 0.000 0.540 41 R N -0.072 120.512 120.500 0.140 0.000 2.641 41 R HA 0.438 4.782 4.340 0.007 0.000 0.269 41 R C 0.347 176.669 176.300 0.037 0.000 1.074 41 R CA 0.641 56.752 56.100 0.019 0.000 1.133 41 R CB 0.583 30.851 30.300 -0.054 0.000 1.029 41 R HN 0.720 nan 8.270 nan 0.000 0.488 42 W N 1.447 122.610 121.300 -0.229 0.000 3.031 42 W HA 0.543 5.207 4.660 0.007 0.000 0.337 42 W C -1.393 174.972 176.519 -0.257 0.000 1.187 42 W CA -1.035 56.024 57.345 -0.476 0.000 1.166 42 W CB 0.929 29.756 29.460 -1.054 0.000 1.437 42 W HN 0.418 nan 8.180 nan 0.000 0.551 43 K N 2.454 122.890 120.400 0.060 0.000 2.371 43 K HA 0.528 4.852 4.320 0.007 0.000 0.251 43 K C -2.729 174.019 176.600 0.246 0.000 0.934 43 K CA -1.665 54.634 56.287 0.020 0.000 0.798 43 K CB 2.641 35.125 32.500 -0.026 0.000 1.204 43 K HN -0.010 nan 8.250 nan 0.000 0.427 44 P HA 0.112 nan 4.420 nan 0.000 0.271 44 P C -1.508 175.859 177.300 0.112 0.000 1.216 44 P CA -0.143 63.090 63.100 0.221 0.000 0.776 44 P CB 0.704 32.506 31.700 0.169 0.000 0.881 45 K N 2.543 123.003 120.400 0.099 0.000 2.498 45 K HA 0.506 4.830 4.320 0.007 0.000 0.254 45 K C -1.201 175.451 176.600 0.086 0.000 0.933 45 K CA -0.717 55.616 56.287 0.077 0.000 0.806 45 K CB 1.203 33.749 32.500 0.076 0.000 1.301 45 K HN 0.296 nan 8.250 nan 0.000 0.432 46 M N 5.665 125.321 119.600 0.093 0.000 2.268 46 M HA 0.434 4.918 4.480 0.007 0.000 0.344 46 M C -0.118 176.367 176.300 0.309 0.000 1.106 46 M CA -0.743 54.657 55.300 0.167 0.000 1.010 46 M CB 0.504 33.154 32.600 0.084 0.000 1.649 46 M HN 0.560 nan 8.290 nan 0.000 0.443 47 I N -0.737 120.022 120.570 0.314 0.000 2.689 47 I HA 0.894 5.068 4.170 0.007 0.000 0.299 47 I C 0.365 176.453 176.117 -0.049 0.000 1.059 47 I CA -1.063 60.364 61.300 0.212 0.000 1.055 47 I CB 2.059 40.105 38.000 0.076 0.000 1.243 47 I HN 0.651 nan 8.210 nan 0.000 0.425 48 G N 2.200 110.747 108.800 -0.422 0.000 2.432 48 G HA2 0.580 4.544 3.960 0.007 0.000 0.257 48 G HA3 0.580 4.544 3.960 0.007 0.000 0.257 48 G C -0.189 174.452 174.900 -0.431 0.000 1.238 48 G CA -0.024 44.489 45.100 -0.977 0.000 0.838 48 G HN 1.123 nan 8.290 nan 0.000 0.547 49 G N -0.059 108.517 108.800 -0.373 0.000 2.921 49 G HA2 0.492 4.456 3.960 0.007 0.000 0.291 49 G HA3 0.492 4.456 3.960 0.007 0.000 0.291 49 G C -0.845 173.966 174.900 -0.148 0.000 1.370 49 G CA -1.067 43.922 45.100 -0.184 0.000 0.847 49 G HN 0.634 nan 8.290 nan 0.000 0.532 50 I N 1.522 122.038 120.570 -0.090 0.000 2.587 50 I HA 0.340 4.514 4.170 0.007 0.000 0.284 50 I C 1.468 177.557 176.117 -0.048 0.000 1.134 50 I CA 1.883 63.145 61.300 -0.063 0.000 1.410 50 I CB 0.850 38.824 38.000 -0.044 0.000 1.392 50 I HN 1.104 nan 8.210 nan 0.000 0.545 51 G N 3.659 112.434 108.800 -0.041 0.000 2.162 51 G HA2 0.007 3.971 3.960 0.007 0.000 0.260 51 G HA3 0.007 3.971 3.960 0.007 0.000 0.260 51 G C 0.432 175.330 174.900 -0.002 0.000 0.976 51 G CA -0.005 45.085 45.100 -0.017 0.000 0.655 51 G HN 1.473 nan 8.290 nan 0.000 0.533 52 G N -2.115 106.669 108.800 -0.027 0.000 2.369 52 G HA2 0.489 4.453 3.960 0.007 0.000 0.293 52 G HA3 0.489 4.453 3.960 0.007 0.000 0.293 52 G C -0.599 174.292 174.900 -0.015 0.000 1.301 52 G CA -0.353 44.765 45.100 0.029 0.000 0.913 52 G HN 0.793 nan 8.290 nan 0.000 0.540 53 F N -0.171 119.781 119.950 0.003 0.000 2.380 53 F HA 0.748 5.280 4.527 0.008 0.000 0.325 53 F C 0.843 176.645 175.800 0.004 0.000 1.136 53 F CA -0.294 57.709 58.000 0.004 0.000 1.171 53 F CB 1.122 40.125 39.000 0.006 0.000 1.230 53 F HN 0.199 nan 8.300 nan 0.000 0.554 54 I N 1.372 122.051 120.570 0.182 0.000 2.647 54 I HA 0.245 4.419 4.170 0.007 0.000 0.295 54 I C -0.354 175.828 176.117 0.109 0.000 1.078 54 I CA -1.182 60.181 61.300 0.104 0.000 1.048 54 I CB 1.874 39.899 38.000 0.042 0.000 1.239 54 I HN 0.457 nan 8.210 nan 0.000 0.421 55 K N 4.238 124.683 120.400 0.075 0.000 2.322 55 K HA 0.564 4.888 4.320 0.007 0.000 0.283 55 K C -0.568 176.053 176.600 0.036 0.000 1.042 55 K CA -0.263 56.061 56.287 0.061 0.000 0.958 55 K CB 0.928 33.458 32.500 0.048 0.000 0.984 55 K HN 0.521 nan 8.250 nan 0.000 0.473 56 V N 0.610 120.546 119.914 0.038 0.000 3.160 56 V HA 0.609 4.733 4.120 0.007 0.000 0.310 56 V C -1.048 175.040 176.094 -0.009 0.000 1.181 56 V CA -1.282 61.023 62.300 0.007 0.000 1.047 56 V CB 1.869 33.707 31.823 0.025 0.000 1.068 56 V HN 0.722 nan 8.190 nan 0.000 0.441 57 R N 1.431 121.886 120.500 -0.074 0.000 2.294 57 R HA 0.499 4.843 4.340 0.007 0.000 0.319 57 R C -0.716 175.559 176.300 -0.040 0.000 0.984 57 R CA -0.436 55.572 56.100 -0.153 0.000 0.861 57 R CB 1.773 31.715 30.300 -0.597 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.432 123.234 119.800 0.004 0.000 2.340 58 Q HA 0.210 4.554 4.340 0.007 0.000 0.259 58 Q C -1.457 174.513 176.000 -0.050 0.000 0.964 58 Q CA -0.509 55.315 55.803 0.036 0.000 0.900 58 Q CB 0.754 29.529 28.738 0.062 0.000 1.228 58 Q HN 0.510 nan 8.270 nan 0.000 0.449 59 Y N 2.529 122.901 120.300 0.121 0.000 2.331 59 Y HA 0.317 4.871 4.550 0.006 0.000 0.338 59 Y C -0.168 175.779 175.900 0.078 0.000 0.992 59 Y CA -0.788 57.383 58.100 0.119 0.000 1.121 59 Y CB 1.355 39.870 38.460 0.092 0.000 1.184 59 Y HN 0.571 nan 8.280 nan 0.000 0.469 60 D N 2.174 122.688 120.400 0.190 0.000 2.268 60 D HA 0.184 4.828 4.640 0.007 0.000 0.249 60 D C -0.369 175.998 176.300 0.112 0.000 1.008 60 D CA -0.427 53.647 54.000 0.123 0.000 0.939 60 D CB 1.203 42.050 40.800 0.079 0.000 1.170 60 D HN 0.562 nan 8.370 nan 0.000 0.468 61 Q N 0.030 119.878 119.800 0.080 0.000 2.443 61 Q HA -0.171 4.173 4.340 0.007 0.000 0.337 61 Q C -0.659 175.379 176.000 0.063 0.000 1.401 61 Q CA 0.376 56.216 55.803 0.062 0.000 0.943 61 Q CB -0.761 28.009 28.738 0.052 0.000 1.177 61 Q HN 0.328 nan 8.270 nan 0.000 0.394 62 I N 1.308 121.916 120.570 0.063 0.000 2.359 62 I HA 0.229 4.403 4.170 0.007 0.000 0.294 62 I C 0.346 176.479 176.117 0.027 0.000 0.987 62 I CA -0.991 60.335 61.300 0.043 0.000 1.225 62 I CB 1.154 39.176 38.000 0.037 0.000 1.366 62 I HN 0.234 nan 8.210 nan 0.000 0.466 63 L N 8.348 129.581 121.223 0.017 0.000 2.410 63 L HA 0.399 4.743 4.340 0.007 0.000 0.273 63 L C -0.521 176.354 176.870 0.007 0.000 1.144 63 L CA 0.757 55.605 54.840 0.013 0.000 0.863 63 L CB 0.012 42.077 42.059 0.010 0.000 1.140 63 L HN 0.359 nan 8.230 nan 0.000 0.463 64 I N 4.833 125.410 120.570 0.013 0.000 2.569 64 I HA 0.327 4.501 4.170 0.007 0.000 0.290 64 I C -0.596 175.534 176.117 0.021 0.000 1.088 64 I CA -0.609 60.697 61.300 0.011 0.000 1.047 64 I CB 2.098 40.104 38.000 0.009 0.000 1.237 64 I HN 0.593 nan 8.210 nan 0.000 0.421 65 E N 6.629 126.841 120.200 0.020 0.000 2.113 65 E HA 0.510 4.864 4.350 0.007 0.000 0.273 65 E C -1.027 175.597 176.600 0.040 0.000 0.924 65 E CA -0.533 55.887 56.400 0.033 0.000 0.764 65 E CB 2.182 31.896 29.700 0.023 0.000 1.104 65 E HN 0.402 nan 8.360 nan 0.000 0.406 66 I N 2.740 123.348 120.570 0.063 0.000 2.354 66 I HA 0.132 4.306 4.170 0.007 0.000 0.286 66 I C 0.107 176.280 176.117 0.094 0.000 1.007 66 I CA -0.608 60.725 61.300 0.055 0.000 1.167 66 I CB 1.149 39.168 38.000 0.032 0.000 1.320 66 I HN 0.721 nan 8.210 nan 0.000 0.458 67 C N 5.438 124.784 119.300 0.077 0.000 4.268 67 C HA -0.177 4.287 4.460 0.007 0.000 0.299 67 C C 1.634 176.724 174.990 0.167 0.000 1.429 67 C CA 0.784 59.867 59.018 0.108 0.000 2.018 67 C CB -2.444 25.359 27.740 0.106 0.000 1.277 67 C HN 1.298 nan 8.230 nan 0.000 0.767 68 G N -1.267 107.591 108.800 0.098 0.000 2.179 68 G HA2 -0.237 3.727 3.960 0.007 0.000 0.260 68 G HA3 -0.237 3.727 3.960 0.007 0.000 0.260 68 G C -0.119 174.762 174.900 -0.032 0.000 0.977 68 G CA 0.563 45.681 45.100 0.029 0.000 0.641 68 G HN 0.868 nan 8.290 nan 0.000 0.533 69 H N 0.472 119.544 119.070 0.003 0.000 2.459 69 H HA 0.460 5.021 4.556 0.007 0.000 0.332 69 H C -0.073 175.257 175.328 0.003 0.000 1.094 69 H CA -0.586 55.464 56.048 0.004 0.000 1.224 69 H CB 1.431 31.196 29.762 0.004 0.000 1.449 69 H HN 0.022 nan 8.280 nan 0.000 0.484 70 K N 1.654 122.106 120.400 0.086 0.000 2.276 70 K HA 0.467 4.791 4.320 0.007 0.000 0.283 70 K C -0.548 176.089 176.600 0.061 0.000 1.044 70 K CA -0.222 56.097 56.287 0.054 0.000 0.944 70 K CB 1.112 33.627 32.500 0.024 0.000 1.012 70 K HN 0.669 nan 8.250 nan 0.000 0.472 71 A N 3.355 126.203 122.820 0.046 0.000 2.454 71 A HA 0.792 5.116 4.320 0.007 0.000 0.302 71 A C -1.170 176.432 177.584 0.030 0.000 1.079 71 A CA -0.769 51.291 52.037 0.038 0.000 0.731 71 A CB 0.897 19.919 19.000 0.035 0.000 1.299 71 A HN 0.649 nan 8.150 nan 0.000 0.413 72 I N 1.420 122.007 120.570 0.030 0.000 2.529 72 I HA 0.626 4.800 4.170 0.007 0.000 0.284 72 I C 0.363 176.500 176.117 0.033 0.000 1.088 72 I CA -0.103 61.215 61.300 0.030 0.000 1.062 72 I CB 2.025 40.041 38.000 0.028 0.000 1.218 72 I HN 0.974 nan 8.210 nan 0.000 0.442 73 G N 3.147 111.970 108.800 0.039 0.000 2.490 73 G HA2 0.361 4.325 3.960 0.007 0.000 0.308 73 G HA3 0.361 4.325 3.960 0.007 0.000 0.308 73 G C -1.242 173.693 174.900 0.058 0.000 1.286 73 G CA -0.454 44.672 45.100 0.043 0.000 0.825 73 G HN 0.255 nan 8.290 nan 0.000 0.479 74 T N 0.475 115.066 114.554 0.061 0.000 2.851 74 T HA 0.490 4.844 4.350 0.007 0.000 0.298 74 T C -0.200 174.548 174.700 0.081 0.000 0.977 74 T CA 0.108 62.257 62.100 0.081 0.000 1.126 74 T CB 1.153 70.062 68.868 0.069 0.000 0.916 74 T HN 0.510 nan 8.240 nan 0.000 0.529 75 V N 5.472 125.455 119.914 0.116 0.000 2.487 75 V HA 0.427 4.551 4.120 0.007 0.000 0.298 75 V C -0.113 176.075 176.094 0.156 0.000 1.028 75 V CA -0.896 61.465 62.300 0.102 0.000 0.860 75 V CB 1.541 33.402 31.823 0.064 0.000 0.991 75 V HN 0.714 nan 8.190 nan 0.000 0.427 76 L N 4.916 126.204 121.223 0.108 0.000 2.325 76 L HA 0.712 5.056 4.340 0.007 0.000 0.279 76 L C -0.588 176.335 176.870 0.088 0.000 1.054 76 L CA -0.815 54.091 54.840 0.109 0.000 0.804 76 L CB 1.742 43.842 42.059 0.068 0.000 1.200 76 L HN 0.317 nan 8.230 nan 0.000 0.436 77 V N 1.566 121.535 119.914 0.092 0.000 2.487 77 V HA 0.922 5.046 4.120 0.007 0.000 0.298 77 V C 0.298 176.388 176.094 -0.007 0.000 1.028 77 V CA -0.196 62.126 62.300 0.037 0.000 0.860 77 V CB 1.340 33.197 31.823 0.057 0.000 0.991 77 V HN 1.023 nan 8.190 nan 0.000 0.427 78 G N 5.082 113.873 108.800 -0.016 0.000 2.428 78 G HA2 0.465 4.430 3.960 0.007 0.000 0.304 78 G HA3 0.465 4.430 3.960 0.007 0.000 0.304 78 G C -3.150 171.739 174.900 -0.018 0.000 1.303 78 G CA -0.529 44.558 45.100 -0.022 0.000 0.825 78 G HN 0.400 nan 8.290 nan 0.000 0.484 79 P HA 0.202 nan 4.420 nan 0.000 0.230 79 P C 0.045 177.338 177.300 -0.012 0.000 1.791 79 P CA 0.312 63.404 63.100 -0.013 0.000 1.020 79 P CB 0.032 31.726 31.700 -0.010 0.000 1.977 80 T N 1.864 116.411 114.554 -0.013 0.000 2.889 80 T HA 0.309 4.663 4.350 0.007 0.000 0.291 80 T C -1.241 173.451 174.700 -0.014 0.000 0.995 80 T CA -1.816 60.276 62.100 -0.013 0.000 1.092 80 T CB 0.643 69.504 68.868 -0.012 0.000 0.954 80 T HN -0.001 nan 8.240 nan 0.000 0.506 81 P HA 0.070 nan 4.420 nan 0.000 0.216 81 P C -0.076 177.216 177.300 -0.013 0.000 1.150 81 P CA 0.470 63.562 63.100 -0.013 0.000 0.837 81 P CB 0.216 31.907 31.700 -0.015 0.000 0.786 82 V N -1.324 118.582 119.914 -0.013 0.000 3.147 82 V HA 0.313 4.437 4.120 0.007 0.000 0.306 82 V C -1.380 174.706 176.094 -0.012 0.000 1.209 82 V CA -1.177 61.116 62.300 -0.012 0.000 1.023 82 V CB 2.137 33.954 31.823 -0.011 0.000 1.059 82 V HN -0.227 nan 8.190 nan 0.000 0.435 83 N N 4.499 123.192 118.700 -0.012 0.000 2.411 83 N HA 0.261 5.005 4.740 0.007 0.000 0.265 83 N C -0.385 175.119 175.510 -0.010 0.000 1.266 83 N CA 0.584 53.627 53.050 -0.012 0.000 0.889 83 N CB 0.191 38.671 38.487 -0.013 0.000 1.069 83 N HN 0.720 nan 8.380 nan 0.000 0.476 84 I N -0.752 119.812 120.570 -0.009 0.000 2.498 84 I HA 0.489 4.663 4.170 0.007 0.000 0.290 84 I C -0.694 175.420 176.117 -0.006 0.000 1.032 84 I CA -0.984 60.310 61.300 -0.009 0.000 1.073 84 I CB 1.713 39.706 38.000 -0.011 0.000 1.251 84 I HN 0.046 nan 8.210 nan 0.000 0.426 85 I N 5.412 125.978 120.570 -0.007 0.000 2.307 85 I HA 0.487 4.661 4.170 0.007 0.000 0.289 85 I C 0.870 176.983 176.117 -0.006 0.000 1.021 85 I CA 0.085 61.382 61.300 -0.005 0.000 1.224 85 I CB 0.512 38.508 38.000 -0.007 0.000 1.376 85 I HN 0.907 nan 8.210 nan 0.000 0.470 86 G N 5.728 114.526 108.800 -0.002 0.000 2.642 86 G HA2 0.406 4.370 3.960 0.007 0.000 0.291 86 G HA3 0.406 4.370 3.960 0.007 0.000 0.291 86 G C 0.817 175.716 174.900 -0.001 0.000 1.345 86 G CA -0.533 44.565 45.100 -0.003 0.000 1.043 86 G HN 0.544 nan 8.290 nan 0.000 0.528 87 R N 0.166 120.666 120.500 -0.001 0.000 2.193 87 R HA -0.112 4.232 4.340 0.007 0.000 0.229 87 R C 2.356 178.658 176.300 0.004 0.000 1.110 87 R CA 1.261 57.361 56.100 -0.001 0.000 0.988 87 R CB -0.133 30.167 30.300 0.000 0.000 0.871 87 R HN 0.690 nan 8.270 nan 0.000 0.458 88 N N 1.253 119.958 118.700 0.009 0.000 2.149 88 N HA -0.193 4.551 4.740 0.007 0.000 0.188 88 N C 1.546 177.064 175.510 0.014 0.000 1.019 88 N CA 1.457 54.516 53.050 0.014 0.000 0.857 88 N CB -0.261 38.239 38.487 0.021 0.000 0.997 88 N HN 0.292 nan 8.380 nan 0.000 0.426 89 L N -0.184 121.046 121.223 0.011 0.000 2.408 89 L HA 0.213 4.557 4.340 0.007 0.000 0.215 89 L C 2.413 179.284 176.870 0.001 0.000 1.081 89 L CA 0.022 54.868 54.840 0.010 0.000 0.840 89 L CB -0.166 41.901 42.059 0.012 0.000 1.002 89 L HN -0.011 nan 8.230 nan 0.000 0.468 90 L N 0.223 121.442 121.223 -0.007 0.000 2.083 90 L HA -0.184 4.160 4.340 0.007 0.000 0.209 90 L C 2.826 179.685 176.870 -0.018 0.000 1.083 90 L CA 1.915 56.744 54.840 -0.019 0.000 0.752 90 L CB -1.033 41.014 42.059 -0.021 0.000 0.899 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 T N -3.355 111.195 114.554 -0.007 0.000 2.821 91 T HA -0.213 4.141 4.350 0.007 0.000 0.267 91 T C 1.772 176.473 174.700 0.002 0.000 1.046 91 T CA 0.963 63.061 62.100 -0.003 0.000 1.139 91 T CB -0.299 68.570 68.868 0.003 0.000 0.871 91 T HN 0.383 nan 8.240 nan 0.000 0.454 92 Q N 1.087 120.892 119.800 0.008 0.000 2.170 92 Q HA 0.038 4.382 4.340 0.007 0.000 0.203 92 Q C 2.391 178.407 176.000 0.026 0.000 0.976 92 Q CA 1.502 57.316 55.803 0.020 0.000 0.858 92 Q CB -0.509 28.244 28.738 0.026 0.000 0.907 92 Q HN 0.847 nan 8.270 nan 0.000 0.433 93 I N -3.678 116.894 120.570 0.003 0.000 3.735 93 I HA 0.318 4.492 4.170 0.007 0.000 0.310 93 I C 0.767 176.840 176.117 -0.073 0.000 1.270 93 I CA 0.593 61.881 61.300 -0.020 0.000 1.207 93 I CB -0.162 37.779 38.000 -0.099 0.000 1.013 93 I HN 0.172 nan 8.210 nan 0.000 0.452 94 G N 1.187 109.967 108.800 -0.034 0.000 2.149 94 G HA2 -0.237 3.727 3.960 0.007 0.000 0.235 94 G HA3 -0.237 3.727 3.960 0.007 0.000 0.235 94 G C 0.125 174.996 174.900 -0.049 0.000 1.018 94 G CA -0.071 45.012 45.100 -0.029 0.000 0.728 94 G HN 0.506 nan 8.290 nan 0.000 0.508 95 C N 1.493 120.759 119.300 -0.057 0.000 2.593 95 C HA 0.764 5.228 4.460 0.007 0.000 0.409 95 C C 1.138 176.111 174.990 -0.029 0.000 1.304 95 C CA 0.742 59.729 59.018 -0.053 0.000 2.007 95 C CB 0.004 27.713 27.740 -0.051 0.000 2.614 95 C HN 0.907 nan 8.230 nan 0.000 0.585 96 T N 1.832 116.372 114.554 -0.022 0.000 2.865 96 T HA 0.685 5.039 4.350 0.007 0.000 0.294 96 T C -0.905 173.796 174.700 0.001 0.000 1.119 96 T CA -0.804 61.291 62.100 -0.009 0.000 1.007 96 T CB 0.796 69.658 68.868 -0.010 0.000 1.225 96 T HN 0.428 nan 8.240 nan 0.000 0.515 97 L N 1.828 123.063 121.223 0.020 0.000 2.325 97 L HA 0.584 4.928 4.340 0.007 0.000 0.279 97 L C -0.032 176.881 176.870 0.071 0.000 1.054 97 L CA -0.866 54.007 54.840 0.055 0.000 0.804 97 L CB 0.980 43.092 42.059 0.088 0.000 1.200 97 L HN 0.661 nan 8.230 nan 0.000 0.436 98 N N 3.305 122.067 118.700 0.103 0.000 2.287 98 N HA 0.641 5.385 4.740 0.007 0.000 0.289 98 N C -1.236 174.394 175.510 0.200 0.000 1.066 98 N CA -0.318 52.770 53.050 0.063 0.000 0.841 98 N CB 2.865 41.361 38.487 0.015 0.000 1.599 98 N HN 0.417 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.534 4.527 0.012 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574