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 1daz_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPIMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.922 120.729 119.800 0.013 0.000 2.333 2 Q HA 0.727 5.067 4.340 -0.001 0.000 0.267 2 Q C -1.381 174.629 176.000 0.016 0.000 1.012 2 Q CA -0.633 55.176 55.803 0.010 0.000 0.824 2 Q CB 1.187 29.936 28.738 0.018 0.000 1.290 2 Q HN 0.418 nan 8.270 nan 0.000 0.449 3 I N 3.928 124.501 120.570 0.005 0.000 2.382 3 I HA 0.270 4.439 4.170 -0.001 0.000 0.286 3 I C 0.402 176.517 176.117 -0.004 0.000 1.002 3 I CA -0.755 60.550 61.300 0.009 0.000 1.135 3 I CB 1.851 39.851 38.000 -0.001 0.000 1.288 3 I HN 0.724 nan 8.210 nan 0.000 0.448 4 T N 3.541 118.105 114.554 0.017 0.000 2.788 4 T HA 0.429 4.778 4.350 -0.001 0.000 0.287 4 T C 0.526 175.169 174.700 -0.095 0.000 1.007 4 T CA -0.521 61.550 62.100 -0.048 0.000 1.005 4 T CB 1.218 70.117 68.868 0.051 0.000 1.012 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N -0.265 120.794 121.223 -0.273 0.000 2.965 5 L HA 0.319 4.659 4.340 -0.001 0.000 0.254 5 L C 1.258 178.023 176.870 -0.176 0.000 1.220 5 L CA -0.575 54.140 54.840 -0.209 0.000 1.023 5 L CB -0.301 41.626 42.059 -0.221 0.000 1.355 5 L HN 0.768 nan 8.230 nan 0.000 0.545 6 W N 1.856 123.151 121.300 -0.009 0.000 2.342 6 W HA -0.131 4.528 4.660 -0.001 0.000 0.297 6 W C 1.335 177.848 176.519 -0.010 0.000 1.213 6 W CA 0.575 57.914 57.345 -0.010 0.000 1.251 6 W CB 0.105 29.560 29.460 -0.007 0.000 1.136 6 W HN 0.131 nan 8.180 nan 0.000 0.526 7 K N -0.345 120.179 120.400 0.207 0.000 2.395 7 K HA 0.531 4.850 4.320 -0.001 0.000 0.245 7 K C -0.354 176.281 176.600 0.058 0.000 1.017 7 K CA -1.070 55.285 56.287 0.114 0.000 0.852 7 K CB 0.937 33.498 32.500 0.103 0.000 1.311 7 K HN -0.274 nan 8.250 nan 0.000 0.452 8 R N 1.445 121.967 120.500 0.035 0.000 2.537 8 R HA 0.037 4.376 4.340 -0.001 0.000 0.281 8 R C -1.872 174.436 176.300 0.014 0.000 0.988 8 R CA -1.005 55.103 56.100 0.014 0.000 1.077 8 R CB -0.186 30.119 30.300 0.009 0.000 0.932 8 R HN 0.479 nan 8.270 nan 0.000 0.409 9 P HA 0.041 nan 4.420 nan 0.000 0.249 9 P C -0.720 176.580 177.300 -0.000 0.000 1.737 9 P CA 0.278 63.378 63.100 -0.000 0.000 1.128 9 P CB 0.102 31.794 31.700 -0.013 0.000 1.942 10 L N 3.233 124.460 121.223 0.007 0.000 2.312 10 L HA 0.533 4.872 4.340 -0.001 0.000 0.281 10 L C 0.858 177.732 176.870 0.007 0.000 1.070 10 L CA -0.873 53.970 54.840 0.005 0.000 0.805 10 L CB 1.629 43.692 42.059 0.007 0.000 1.174 10 L HN 0.112 nan 8.230 nan 0.000 0.434 11 V N -0.880 119.037 119.914 0.005 0.000 3.130 11 V HA 0.598 4.717 4.120 -0.001 0.000 0.310 11 V C -0.133 175.966 176.094 0.008 0.000 1.158 11 V CA -0.675 61.630 62.300 0.008 0.000 1.029 11 V CB 1.880 33.708 31.823 0.007 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 3.996 118.557 114.554 0.013 0.000 2.856 12 T HA 0.695 5.045 4.350 -0.001 0.000 0.292 12 T C -0.016 174.692 174.700 0.013 0.000 0.980 12 T CA 0.155 62.261 62.100 0.010 0.000 1.091 12 T CB 0.454 69.329 68.868 0.012 0.000 0.936 12 T HN 0.934 nan 8.240 nan 0.000 0.503 13 I N -0.372 120.202 120.570 0.006 0.000 2.892 13 I HA 0.782 4.951 4.170 -0.001 0.000 0.306 13 I C -0.725 175.392 176.117 0.000 0.000 1.078 13 I CA -1.338 59.966 61.300 0.006 0.000 1.032 13 I CB 2.333 40.334 38.000 0.001 0.000 1.229 13 I HN 0.355 nan 8.210 nan 0.000 0.435 14 K N 4.605 125.005 120.400 0.000 0.000 2.463 14 K HA 0.710 5.029 4.320 -0.001 0.000 0.255 14 K C -1.851 174.742 176.600 -0.013 0.000 0.942 14 K CA -0.661 55.622 56.287 -0.007 0.000 0.814 14 K CB 2.154 34.652 32.500 -0.003 0.000 1.122 14 K HN 0.824 nan 8.250 nan 0.000 0.425 15 I N 2.654 123.209 120.570 -0.024 0.000 2.644 15 I HA 0.356 4.526 4.170 -0.001 0.000 0.291 15 I C 0.333 176.419 176.117 -0.050 0.000 1.180 15 I CA 0.038 61.315 61.300 -0.038 0.000 1.040 15 I CB 1.827 39.799 38.000 -0.047 0.000 1.255 15 I HN 0.876 nan 8.210 nan 0.000 0.422 16 G N 4.542 113.308 108.800 -0.057 0.000 2.258 16 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.274 16 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.274 16 G C 1.049 175.924 174.900 -0.041 0.000 1.021 16 G CA 0.570 45.633 45.100 -0.061 0.000 0.798 16 G HN 2.140 nan 8.290 nan 0.000 0.507 17 G N -2.170 106.612 108.800 -0.029 0.000 2.159 17 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.256 17 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.256 17 G C 0.107 174.996 174.900 -0.020 0.000 0.977 17 G CA 1.063 46.150 45.100 -0.021 0.000 0.652 17 G HN 1.201 nan 8.290 nan 0.000 0.531 18 Q N -0.624 119.161 119.800 -0.024 0.000 2.377 18 Q HA 0.710 5.049 4.340 -0.001 0.000 0.271 18 Q C -0.090 175.900 176.000 -0.018 0.000 1.077 18 Q CA -0.851 54.940 55.803 -0.021 0.000 0.820 18 Q CB 2.131 30.853 28.738 -0.026 0.000 1.347 18 Q HN 0.276 nan 8.270 nan 0.000 0.444 19 L N 2.202 123.418 121.223 -0.013 0.000 2.307 19 L HA 0.545 4.884 4.340 -0.001 0.000 0.282 19 L C -0.270 176.594 176.870 -0.010 0.000 1.051 19 L CA -0.257 54.577 54.840 -0.009 0.000 0.804 19 L CB 0.920 42.976 42.059 -0.005 0.000 1.197 19 L HN 0.499 nan 8.230 nan 0.000 0.431 20 K N 1.837 122.232 120.400 -0.009 0.000 2.522 20 K HA 0.471 4.790 4.320 -0.001 0.000 0.275 20 K C -1.345 175.251 176.600 -0.006 0.000 1.006 20 K CA -1.037 55.244 56.287 -0.010 0.000 0.890 20 K CB 2.213 34.705 32.500 -0.015 0.000 1.475 20 K HN 0.294 nan 8.250 nan 0.000 0.441 21 E N 0.823 121.019 120.200 -0.005 0.000 2.175 21 E HA 0.575 4.924 4.350 -0.001 0.000 0.278 21 E C -1.150 175.447 176.600 -0.005 0.000 0.969 21 E CA -0.519 55.880 56.400 -0.003 0.000 0.796 21 E CB 1.917 31.617 29.700 -0.001 0.000 1.104 21 E HN 0.650 nan 8.360 nan 0.000 0.395 22 A N 2.649 125.466 122.820 -0.004 0.000 2.454 22 A HA 0.593 4.912 4.320 -0.001 0.000 0.302 22 A C -1.313 176.268 177.584 -0.006 0.000 1.079 22 A CA -0.737 51.296 52.037 -0.006 0.000 0.731 22 A CB 1.190 20.186 19.000 -0.007 0.000 1.299 22 A HN 0.443 nan 8.150 nan 0.000 0.413 23 L N 1.858 123.076 121.223 -0.008 0.000 2.264 23 L HA 0.510 4.849 4.340 -0.001 0.000 0.289 23 L C -0.719 176.143 176.870 -0.013 0.000 1.044 23 L CA -0.212 54.622 54.840 -0.010 0.000 0.807 23 L CB 0.620 42.672 42.059 -0.011 0.000 1.192 23 L HN 0.586 nan 8.230 nan 0.000 0.425 24 L N 5.112 126.326 121.223 -0.015 0.000 2.385 24 L HA 0.251 4.590 4.340 -0.001 0.000 0.281 24 L C -0.394 176.464 176.870 -0.020 0.000 1.106 24 L CA -0.005 54.824 54.840 -0.019 0.000 0.856 24 L CB 0.237 42.282 42.059 -0.023 0.000 1.186 24 L HN 0.600 nan 8.230 nan 0.000 0.453 25 D N 2.084 122.473 120.400 -0.019 0.000 2.461 25 D HA 0.113 4.752 4.640 -0.001 0.000 0.240 25 D C 1.188 177.476 176.300 -0.019 0.000 1.094 25 D CA -0.368 53.619 54.000 -0.021 0.000 0.868 25 D CB 1.544 42.332 40.800 -0.021 0.000 1.062 25 D HN 0.577 nan 8.370 nan 0.000 0.530 26 T N -0.189 114.353 114.554 -0.020 0.000 3.035 26 T HA 0.026 4.376 4.350 -0.001 0.000 0.268 26 T C 1.615 176.306 174.700 -0.015 0.000 1.109 26 T CA 0.604 62.695 62.100 -0.015 0.000 1.119 26 T CB 0.105 68.967 68.868 -0.011 0.000 0.900 26 T HN 0.303 nan 8.240 nan 0.000 0.503 27 G N 0.503 109.290 108.800 -0.021 0.000 3.141 27 G HA2 0.534 4.494 3.960 -0.001 0.000 0.218 27 G HA3 0.534 4.494 3.960 -0.001 0.000 0.218 27 G C 0.337 175.222 174.900 -0.025 0.000 1.170 27 G CA -0.009 45.077 45.100 -0.023 0.000 0.769 27 G HN 0.800 nan 8.290 nan 0.000 0.546 28 A N 0.267 123.074 122.820 -0.021 0.000 2.303 28 A HA 0.549 4.868 4.320 -0.001 0.000 0.320 28 A C 0.595 178.171 177.584 -0.012 0.000 1.192 28 A CA -0.540 51.484 52.037 -0.021 0.000 0.821 28 A CB 1.004 19.991 19.000 -0.021 0.000 1.188 28 A HN 0.056 nan 8.150 nan 0.000 0.492 29 D N 0.956 121.350 120.400 -0.009 0.000 2.183 29 D HA -0.035 4.604 4.640 -0.001 0.000 0.203 29 D C -0.024 176.279 176.300 0.005 0.000 0.969 29 D CA 1.351 55.351 54.000 -0.000 0.000 0.842 29 D CB 0.346 41.148 40.800 0.004 0.000 0.957 29 D HN 0.644 nan 8.370 nan 0.000 0.484 30 D N -0.250 120.153 120.400 0.005 0.000 2.467 30 D HA 0.279 4.918 4.640 -0.001 0.000 0.245 30 D C -0.314 175.992 176.300 0.009 0.000 1.038 30 D CA -0.336 53.672 54.000 0.013 0.000 1.038 30 D CB 1.500 42.312 40.800 0.021 0.000 1.278 30 D HN -0.281 nan 8.370 nan 0.000 0.564 31 T N 0.533 115.097 114.554 0.017 0.000 2.770 31 T HA 0.458 4.807 4.350 -0.001 0.000 0.283 31 T C -0.300 174.410 174.700 0.016 0.000 0.988 31 T CA -0.549 61.559 62.100 0.012 0.000 0.957 31 T CB 1.069 69.946 68.868 0.015 0.000 0.930 31 T HN 0.069 nan 8.240 nan 0.000 0.443 32 V N 5.290 125.207 119.914 0.006 0.000 2.444 32 V HA 0.528 4.647 4.120 -0.001 0.000 0.294 32 V C -0.524 175.568 176.094 -0.004 0.000 1.022 32 V CA -0.976 61.328 62.300 0.006 0.000 0.850 32 V CB 1.455 33.278 31.823 -0.001 0.000 0.992 32 V HN 0.712 nan 8.190 nan 0.000 0.426 33 I N 3.339 123.906 120.570 -0.006 0.000 2.493 33 I HA 0.400 4.570 4.170 -0.001 0.000 0.298 33 I C 0.677 176.780 176.117 -0.023 0.000 0.998 33 I CA -0.771 60.517 61.300 -0.018 0.000 1.137 33 I CB 2.023 40.004 38.000 -0.031 0.000 1.310 33 I HN 0.900 nan 8.210 nan 0.000 0.445 34 E N 3.080 123.265 120.200 -0.025 0.000 2.467 34 E HA -0.072 4.277 4.350 -0.001 0.000 0.264 34 E C -0.205 176.374 176.600 -0.035 0.000 1.020 34 E CA -0.413 55.971 56.400 -0.026 0.000 0.945 34 E CB 0.507 30.192 29.700 -0.024 0.000 0.942 34 E HN 0.435 nan 8.360 nan 0.000 0.449 35 E N 3.339 123.518 120.200 -0.036 0.000 2.820 35 E HA -0.084 4.265 4.350 -0.001 0.000 0.251 35 E C -0.632 175.940 176.600 -0.048 0.000 0.944 35 E CA 0.903 57.276 56.400 -0.045 0.000 0.955 35 E CB -0.025 29.650 29.700 -0.040 0.000 0.904 35 E HN 0.540 nan 8.360 nan 0.000 0.513 36 M N 1.805 121.368 119.600 -0.062 0.000 2.465 36 M HA 0.406 4.885 4.480 -0.001 0.000 0.284 36 M C -0.855 175.399 176.300 -0.077 0.000 1.212 36 M CA -0.754 54.506 55.300 -0.066 0.000 0.910 36 M CB 2.060 34.614 32.600 -0.076 0.000 1.725 36 M HN 0.037 nan 8.290 nan 0.000 0.477 37 S N 2.744 118.410 115.700 -0.056 0.000 4.175 37 S HA 0.268 4.737 4.470 -0.001 0.000 0.193 37 S C -0.232 174.335 174.600 -0.056 0.000 1.373 37 S CA -0.498 57.680 58.200 -0.038 0.000 0.908 37 S CB -1.047 62.146 63.200 -0.013 0.000 1.547 37 S HN 0.504 nan 8.310 nan 0.000 0.440 38 L N 4.919 126.064 121.223 -0.131 0.000 2.410 38 L HA 0.348 4.687 4.340 -0.001 0.000 0.273 38 L C -1.698 175.126 176.870 -0.076 0.000 1.152 38 L CA -1.562 53.138 54.840 -0.233 0.000 0.855 38 L CB 0.074 41.752 42.059 -0.635 0.000 1.129 38 L HN 0.210 nan 8.230 nan 0.000 0.463 39 P HA 0.553 nan 4.420 nan 0.000 0.276 39 P C -0.297 177.129 177.300 0.210 0.000 1.252 39 P CA -0.048 63.117 63.100 0.107 0.000 0.802 39 P CB 1.240 32.975 31.700 0.060 0.000 1.035 40 G N -0.055 108.905 108.800 0.267 0.000 2.462 40 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.685 40 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.685 40 G C -1.050 174.062 174.900 0.354 0.000 1.295 40 G CA -0.909 44.366 45.100 0.293 0.000 0.941 40 G HN 0.745 nan 8.290 nan 0.000 0.554 41 R N 0.152 120.773 120.500 0.202 0.000 2.539 41 R HA 0.716 5.055 4.340 -0.001 0.000 0.275 41 R C 0.390 176.695 176.300 0.008 0.000 1.077 41 R CA 0.131 56.247 56.100 0.026 0.000 1.097 41 R CB 0.343 30.627 30.300 -0.027 0.000 1.018 41 R HN 0.939 nan 8.270 nan 0.000 0.483 42 W N 1.729 122.872 121.300 -0.262 0.000 3.025 42 W HA 0.504 5.164 4.660 -0.000 0.000 0.343 42 W C -1.590 174.775 176.519 -0.256 0.000 1.246 42 W CA -0.997 56.064 57.345 -0.473 0.000 1.178 42 W CB 0.895 29.728 29.460 -1.044 0.000 1.463 42 W HN 0.454 nan 8.180 nan 0.000 0.578 43 K N 2.799 123.261 120.400 0.103 0.000 2.443 43 K HA 0.435 4.754 4.320 -0.001 0.000 0.252 43 K C -2.651 174.123 176.600 0.291 0.000 0.933 43 K CA -1.735 54.578 56.287 0.043 0.000 0.792 43 K CB 2.943 35.441 32.500 -0.004 0.000 1.185 43 K HN 0.029 nan 8.250 nan 0.000 0.425 44 P HA 0.191 nan 4.420 nan 0.000 0.281 44 P C -0.666 176.719 177.300 0.142 0.000 1.252 44 P CA -0.223 63.055 63.100 0.296 0.000 0.778 44 P CB 0.558 32.437 31.700 0.299 0.000 0.895 45 I N -0.539 120.100 120.570 0.115 0.000 3.279 45 I HA 0.638 4.807 4.170 -0.001 0.000 0.315 45 I C -1.021 175.151 176.117 0.093 0.000 1.187 45 I CA -1.996 59.357 61.300 0.088 0.000 0.953 45 I CB 2.390 40.440 38.000 0.082 0.000 1.279 45 I HN 0.089 nan 8.210 nan 0.000 0.465 46 M N 3.697 123.363 119.600 0.111 0.000 2.321 46 M HA 0.606 5.085 4.480 -0.001 0.000 0.315 46 M C -0.970 175.494 176.300 0.274 0.000 1.052 46 M CA -0.674 54.731 55.300 0.175 0.000 0.936 46 M CB 2.359 35.040 32.600 0.135 0.000 1.639 46 M HN 0.595 nan 8.290 nan 0.000 0.433 47 I N -0.452 120.267 120.570 0.248 0.000 2.646 47 I HA 1.066 5.235 4.170 -0.001 0.000 0.299 47 I C -0.328 175.716 176.117 -0.121 0.000 1.036 47 I CA -0.633 60.741 61.300 0.122 0.000 1.074 47 I CB 2.148 40.166 38.000 0.030 0.000 1.258 47 I HN 0.663 nan 8.210 nan 0.000 0.430 48 G N 1.805 110.265 108.800 -0.567 0.000 2.733 48 G HA2 0.870 4.829 3.960 -0.001 0.000 0.288 48 G HA3 0.870 4.829 3.960 -0.001 0.000 0.288 48 G C -0.847 173.712 174.900 -0.569 0.000 1.373 48 G CA -0.526 43.916 45.100 -1.096 0.000 0.895 48 G HN 1.166 nan 8.290 nan 0.000 0.479 49 G N -1.332 107.187 108.800 -0.470 0.000 2.474 49 G HA2 0.400 4.359 3.960 -0.001 0.000 0.234 49 G HA3 0.400 4.359 3.960 -0.001 0.000 0.234 49 G C -1.032 173.761 174.900 -0.178 0.000 1.204 49 G CA -0.765 44.187 45.100 -0.247 0.000 0.939 49 G HN 0.605 nan 8.290 nan 0.000 0.491 50 I N 2.114 122.619 120.570 -0.108 0.000 2.683 50 I HA 0.315 4.485 4.170 -0.001 0.000 0.286 50 I C 1.791 177.871 176.117 -0.061 0.000 1.175 50 I CA 2.199 63.458 61.300 -0.069 0.000 1.429 50 I CB -0.028 37.944 38.000 -0.048 0.000 1.371 50 I HN 1.721 nan 8.210 nan 0.000 0.569 51 G N 4.101 112.880 108.800 -0.036 0.000 2.268 51 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.240 51 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.240 51 G C 0.572 175.475 174.900 0.004 0.000 1.010 51 G CA 0.087 45.178 45.100 -0.015 0.000 0.618 51 G HN 1.623 nan 8.290 nan 0.000 0.516 52 G N -1.354 107.431 108.800 -0.024 0.000 2.270 52 G HA2 0.458 4.417 3.960 -0.001 0.000 0.268 52 G HA3 0.458 4.417 3.960 -0.001 0.000 0.268 52 G C -0.771 174.098 174.900 -0.052 0.000 1.312 52 G CA -0.124 45.014 45.100 0.063 0.000 1.050 52 G HN 1.036 nan 8.290 nan 0.000 0.474 53 F N 0.704 120.656 119.950 0.002 0.000 2.523 53 F HA 0.850 5.376 4.527 -0.001 0.000 0.329 53 F C 0.922 176.723 175.800 0.003 0.000 1.061 53 F CA -0.521 57.481 58.000 0.003 0.000 0.967 53 F CB 1.916 40.920 39.000 0.005 0.000 1.218 53 F HN 0.639 nan 8.300 nan 0.000 0.480 54 I N -1.229 119.450 120.570 0.182 0.000 2.865 54 I HA 0.572 4.741 4.170 -0.001 0.000 0.302 54 I C -1.449 174.730 176.117 0.104 0.000 1.140 54 I CA -1.189 60.173 61.300 0.104 0.000 1.021 54 I CB 2.393 40.419 38.000 0.042 0.000 1.233 54 I HN 0.406 nan 8.210 nan 0.000 0.427 55 K N 4.257 124.699 120.400 0.069 0.000 2.234 55 K HA 0.612 4.932 4.320 -0.001 0.000 0.282 55 K C -0.538 176.076 176.600 0.023 0.000 1.039 55 K CA -0.601 55.719 56.287 0.054 0.000 0.928 55 K CB 1.794 34.318 32.500 0.040 0.000 1.039 55 K HN 0.584 nan 8.250 nan 0.000 0.470 56 V N -0.255 119.674 119.914 0.025 0.000 3.130 56 V HA 0.558 4.677 4.120 -0.001 0.000 0.310 56 V C -0.840 175.237 176.094 -0.028 0.000 1.158 56 V CA -1.397 60.898 62.300 -0.008 0.000 1.029 56 V CB 1.953 33.788 31.823 0.021 0.000 1.057 56 V HN 0.677 nan 8.190 nan 0.000 0.436 57 R N 1.674 122.109 120.500 -0.108 0.000 2.294 57 R HA 0.483 4.822 4.340 -0.001 0.000 0.319 57 R C -0.615 175.667 176.300 -0.031 0.000 0.984 57 R CA -0.442 55.543 56.100 -0.192 0.000 0.861 57 R CB 1.777 31.616 30.300 -0.769 0.000 1.104 57 R HN 0.896 nan 8.270 nan 0.000 0.451 58 Q N 3.525 123.348 119.800 0.039 0.000 2.322 58 Q HA 0.186 4.526 4.340 -0.001 0.000 0.256 58 Q C -1.430 174.583 176.000 0.022 0.000 0.960 58 Q CA -0.375 55.473 55.803 0.075 0.000 0.934 58 Q CB 0.664 29.452 28.738 0.083 0.000 1.200 58 Q HN 0.511 nan 8.270 nan 0.000 0.435 59 Y N 2.372 122.745 120.300 0.122 0.000 2.352 59 Y HA 0.317 4.867 4.550 -0.001 0.000 0.339 59 Y C -0.168 175.779 175.900 0.078 0.000 0.992 59 Y CA -0.795 57.378 58.100 0.121 0.000 1.100 59 Y CB 1.537 40.053 38.460 0.094 0.000 1.192 59 Y HN 0.590 nan 8.280 nan 0.000 0.458 60 D N 2.593 123.121 120.400 0.214 0.000 2.229 60 D HA 0.159 4.798 4.640 -0.001 0.000 0.249 60 D C -0.210 176.163 176.300 0.121 0.000 1.027 60 D CA -0.144 53.936 54.000 0.133 0.000 0.923 60 D CB 1.218 42.070 40.800 0.087 0.000 1.174 60 D HN 0.518 nan 8.370 nan 0.000 0.443 61 Q N 0.104 119.955 119.800 0.084 0.000 2.468 61 Q HA -0.171 4.168 4.340 -0.001 0.000 0.289 61 Q C -0.441 175.594 176.000 0.059 0.000 1.299 61 Q CA 0.611 56.452 55.803 0.063 0.000 0.838 61 Q CB -1.135 27.637 28.738 0.057 0.000 1.195 61 Q HN 0.431 nan 8.270 nan 0.000 0.456 62 I N 1.221 121.826 120.570 0.059 0.000 2.371 62 I HA 0.226 4.395 4.170 -0.001 0.000 0.290 62 I C 1.072 177.198 176.117 0.015 0.000 1.028 62 I CA -0.774 60.543 61.300 0.029 0.000 1.345 62 I CB 0.619 38.625 38.000 0.010 0.000 1.407 62 I HN 0.058 nan 8.210 nan 0.000 0.501 63 I N 7.560 128.133 120.570 0.005 0.000 2.474 63 I HA 0.301 4.470 4.170 -0.001 0.000 0.287 63 I C 0.210 176.326 176.117 -0.002 0.000 1.048 63 I CA 0.283 61.586 61.300 0.005 0.000 1.383 63 I CB 0.681 38.683 38.000 0.004 0.000 1.412 63 I HN 0.410 nan 8.210 nan 0.000 0.531 64 I N 5.355 125.928 120.570 0.006 0.000 2.644 64 I HA 0.327 4.496 4.170 -0.001 0.000 0.291 64 I C -1.044 175.082 176.117 0.016 0.000 1.180 64 I CA -0.433 60.870 61.300 0.004 0.000 1.040 64 I CB 1.565 39.566 38.000 0.002 0.000 1.255 64 I HN 0.613 nan 8.210 nan 0.000 0.422 65 E N 7.682 127.891 120.200 0.015 0.000 2.134 65 E HA 0.513 4.863 4.350 -0.001 0.000 0.278 65 E C -1.376 175.246 176.600 0.037 0.000 0.959 65 E CA -0.658 55.760 56.400 0.029 0.000 0.783 65 E CB 1.319 31.031 29.700 0.019 0.000 1.095 65 E HN 0.513 nan 8.360 nan 0.000 0.399 66 I N 3.829 124.436 120.570 0.063 0.000 2.382 66 I HA 0.308 4.477 4.170 -0.001 0.000 0.285 66 I C 0.305 176.478 176.117 0.093 0.000 1.007 66 I CA -0.431 60.902 61.300 0.054 0.000 1.142 66 I CB 1.643 39.661 38.000 0.030 0.000 1.289 66 I HN 0.770 nan 8.210 nan 0.000 0.453 67 A N 4.869 127.733 122.820 0.074 0.000 2.745 67 A HA -0.089 4.230 4.320 -0.001 0.000 0.296 67 A C 1.517 179.211 177.584 0.183 0.000 1.500 67 A CA 0.977 53.073 52.037 0.100 0.000 0.766 67 A CB -1.830 17.212 19.000 0.071 0.000 1.030 67 A HN 1.804 nan 8.150 nan 0.000 0.489 68 G N -2.354 106.514 108.800 0.112 0.000 2.205 68 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.261 68 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.261 68 G C -0.056 174.834 174.900 -0.018 0.000 0.980 68 G CA 0.988 46.116 45.100 0.046 0.000 0.632 68 G HN 1.725 nan 8.290 nan 0.000 0.533 69 H N 1.233 120.303 119.070 0.001 0.000 2.552 69 H HA 0.554 5.109 4.556 -0.002 0.000 0.311 69 H C 0.556 175.884 175.328 0.001 0.000 1.071 69 H CA -0.249 55.799 56.048 0.001 0.000 1.307 69 H CB 0.883 30.646 29.762 0.002 0.000 1.416 69 H HN 0.259 nan 8.280 nan 0.000 0.464 70 K N 2.048 122.485 120.400 0.061 0.000 2.295 70 K HA 0.644 4.964 4.320 -0.001 0.000 0.270 70 K C -0.390 176.243 176.600 0.054 0.000 1.011 70 K CA -0.341 55.971 56.287 0.041 0.000 0.953 70 K CB 0.997 33.504 32.500 0.012 0.000 0.956 70 K HN 0.678 nan 8.250 nan 0.000 0.477 71 A N 2.541 125.384 122.820 0.039 0.000 2.610 71 A HA 0.702 5.021 4.320 -0.001 0.000 0.291 71 A C -1.724 175.875 177.584 0.026 0.000 1.086 71 A CA -0.757 51.301 52.037 0.035 0.000 0.677 71 A CB 1.301 20.324 19.000 0.037 0.000 1.278 71 A HN 0.733 nan 8.150 nan 0.000 0.414 72 I N 0.435 121.020 120.570 0.025 0.000 2.610 72 I HA 0.702 4.872 4.170 -0.001 0.000 0.289 72 I C -0.092 176.043 176.117 0.029 0.000 1.163 72 I CA 0.367 61.682 61.300 0.025 0.000 1.044 72 I CB 1.813 39.827 38.000 0.024 0.000 1.251 72 I HN 1.374 nan 8.210 nan 0.000 0.424 73 G N 3.790 112.611 108.800 0.034 0.000 2.494 73 G HA2 0.293 4.252 3.960 -0.001 0.000 0.308 73 G HA3 0.293 4.252 3.960 -0.001 0.000 0.308 73 G C -1.348 173.585 174.900 0.055 0.000 1.263 73 G CA -0.486 44.638 45.100 0.040 0.000 0.840 73 G HN 0.407 nan 8.290 nan 0.000 0.479 74 T N 0.526 115.115 114.554 0.059 0.000 2.794 74 T HA 0.521 4.870 4.350 -0.001 0.000 0.296 74 T C -0.275 174.473 174.700 0.080 0.000 0.949 74 T CA 0.053 62.201 62.100 0.080 0.000 1.101 74 T CB 1.200 70.111 68.868 0.071 0.000 0.905 74 T HN 0.526 nan 8.240 nan 0.000 0.516 75 V N 5.263 125.245 119.914 0.114 0.000 2.588 75 V HA 0.449 4.568 4.120 -0.001 0.000 0.304 75 V C -0.244 175.945 176.094 0.158 0.000 1.042 75 V CA -0.931 61.427 62.300 0.096 0.000 0.877 75 V CB 1.733 33.584 31.823 0.047 0.000 0.996 75 V HN 0.720 nan 8.190 nan 0.000 0.425 76 L N 4.884 126.172 121.223 0.108 0.000 2.309 76 L HA 0.723 5.062 4.340 -0.001 0.000 0.282 76 L C -0.673 176.248 176.870 0.086 0.000 1.036 76 L CA -0.798 54.109 54.840 0.113 0.000 0.806 76 L CB 1.769 43.868 42.059 0.067 0.000 1.220 76 L HN 0.327 nan 8.230 nan 0.000 0.429 77 V N 1.824 121.797 119.914 0.098 0.000 2.487 77 V HA 0.939 5.058 4.120 -0.001 0.000 0.298 77 V C 0.309 176.394 176.094 -0.015 0.000 1.028 77 V CA -0.246 62.076 62.300 0.036 0.000 0.860 77 V CB 1.410 33.265 31.823 0.054 0.000 0.991 77 V HN 1.016 nan 8.190 nan 0.000 0.427 78 G N 4.738 113.523 108.800 -0.025 0.000 2.428 78 G HA2 0.463 4.423 3.960 -0.001 0.000 0.304 78 G HA3 0.463 4.423 3.960 -0.001 0.000 0.304 78 G C -3.100 171.785 174.900 -0.025 0.000 1.303 78 G CA -0.537 44.542 45.100 -0.035 0.000 0.825 78 G HN 0.398 nan 8.290 nan 0.000 0.484 79 P HA 0.164 nan 4.420 nan 0.000 0.232 79 P C 0.258 177.551 177.300 -0.012 0.000 1.738 79 P CA 0.365 63.456 63.100 -0.015 0.000 0.948 79 P CB -0.265 31.428 31.700 -0.011 0.000 1.943 80 T N 2.090 116.636 114.554 -0.014 0.000 2.897 80 T HA 0.244 4.593 4.350 -0.001 0.000 0.294 80 T C -0.774 173.917 174.700 -0.015 0.000 1.004 80 T CA -1.741 60.350 62.100 -0.015 0.000 1.106 80 T CB 0.585 69.443 68.868 -0.016 0.000 0.949 80 T HN 0.113 nan 8.240 nan 0.000 0.520 81 P HA 0.101 nan 4.420 nan 0.000 0.223 81 P C -0.228 177.064 177.300 -0.013 0.000 1.151 81 P CA 0.407 63.499 63.100 -0.013 0.000 0.787 81 P CB 0.244 31.936 31.700 -0.014 0.000 0.788 82 V N 0.220 120.125 119.914 -0.015 0.000 3.012 82 V HA 0.236 4.355 4.120 -0.001 0.000 0.307 82 V C -0.441 175.644 176.094 -0.014 0.000 1.166 82 V CA -1.044 61.248 62.300 -0.013 0.000 0.974 82 V CB 2.056 33.871 31.823 -0.013 0.000 1.040 82 V HN -0.115 nan 8.190 nan 0.000 0.428 83 N N 2.929 121.621 118.700 -0.013 0.000 2.475 83 N HA 0.473 5.213 4.740 -0.001 0.000 0.267 83 N C -0.818 174.684 175.510 -0.012 0.000 1.169 83 N CA 0.224 53.266 53.050 -0.013 0.000 0.947 83 N CB 0.996 39.475 38.487 -0.013 0.000 1.061 83 N HN 0.551 nan 8.380 nan 0.000 0.466 84 I N 3.275 123.838 120.570 -0.012 0.000 2.436 84 I HA 0.283 4.453 4.170 -0.001 0.000 0.289 84 I C -0.316 175.795 176.117 -0.009 0.000 1.010 84 I CA -0.654 60.638 61.300 -0.012 0.000 1.098 84 I CB 1.710 39.700 38.000 -0.016 0.000 1.266 84 I HN 0.175 nan 8.210 nan 0.000 0.434 85 I N 5.627 126.191 120.570 -0.010 0.000 2.297 85 I HA 0.372 4.541 4.170 -0.001 0.000 0.291 85 I C 0.865 176.977 176.117 -0.009 0.000 1.033 85 I CA 0.025 61.321 61.300 -0.007 0.000 1.253 85 I CB 0.541 38.536 38.000 -0.009 0.000 1.396 85 I HN 0.619 nan 8.210 nan 0.000 0.476 86 G N 5.763 114.561 108.800 -0.004 0.000 2.537 86 G HA2 0.366 4.326 3.960 -0.001 0.000 0.297 86 G HA3 0.366 4.326 3.960 -0.001 0.000 0.297 86 G C 0.914 175.812 174.900 -0.003 0.000 1.310 86 G CA -0.525 44.572 45.100 -0.005 0.000 1.027 86 G HN 0.573 nan 8.290 nan 0.000 0.505 87 R N 0.163 120.661 120.500 -0.003 0.000 2.127 87 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 87 R C 2.392 178.694 176.300 0.003 0.000 1.134 87 R CA 1.500 57.600 56.100 -0.001 0.000 0.975 87 R CB -0.214 30.086 30.300 0.000 0.000 0.865 87 R HN 0.713 nan 8.270 nan 0.000 0.447 88 N N 1.197 119.902 118.700 0.008 0.000 2.205 88 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 88 N C 1.535 177.052 175.510 0.013 0.000 1.015 88 N CA 1.481 54.539 53.050 0.013 0.000 0.862 88 N CB -0.225 38.273 38.487 0.019 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.281 120.948 121.223 0.009 0.000 2.425 89 L HA 0.223 4.562 4.340 -0.001 0.000 0.215 89 L C 2.425 179.295 176.870 0.001 0.000 1.065 89 L CA -0.010 54.836 54.840 0.009 0.000 0.842 89 L CB -0.105 41.960 42.059 0.010 0.000 1.033 89 L HN -0.015 nan 8.230 nan 0.000 0.474 90 L N 0.188 121.407 121.223 -0.007 0.000 2.079 90 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 90 L C 2.784 179.643 176.870 -0.017 0.000 1.081 90 L CA 1.971 56.800 54.840 -0.019 0.000 0.752 90 L CB -0.934 41.114 42.059 -0.019 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.504 111.046 114.554 -0.007 0.000 2.821 91 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 91 T C 1.757 176.458 174.700 0.002 0.000 1.046 91 T CA 0.978 63.077 62.100 -0.003 0.000 1.139 91 T CB -0.280 68.589 68.868 0.002 0.000 0.871 91 T HN 0.384 nan 8.240 nan 0.000 0.454 92 Q N 0.983 120.788 119.800 0.007 0.000 2.167 92 Q HA 0.089 4.428 4.340 -0.001 0.000 0.202 92 Q C 2.313 178.329 176.000 0.027 0.000 0.970 92 Q CA 1.347 57.161 55.803 0.018 0.000 0.855 92 Q CB -0.435 28.317 28.738 0.023 0.000 0.911 92 Q HN 0.849 nan 8.270 nan 0.000 0.438 93 I N -3.671 116.904 120.570 0.009 0.000 3.812 93 I HA 0.353 4.522 4.170 -0.001 0.000 0.320 93 I C 0.742 176.832 176.117 -0.045 0.000 1.276 93 I CA 0.400 61.698 61.300 -0.003 0.000 1.164 93 I CB -0.204 37.755 38.000 -0.068 0.000 1.009 93 I HN 0.131 nan 8.210 nan 0.000 0.431 94 G N 1.866 110.655 108.800 -0.020 0.000 2.221 94 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.265 94 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.265 94 G C 0.333 175.206 174.900 -0.044 0.000 1.041 94 G CA 0.153 45.240 45.100 -0.021 0.000 0.807 94 G HN 0.965 nan 8.290 nan 0.000 0.502 95 A N -0.065 122.722 122.820 -0.054 0.000 2.388 95 A HA 0.867 5.186 4.320 -0.001 0.000 0.257 95 A C 0.785 178.350 177.584 -0.032 0.000 1.095 95 A CA 0.995 52.998 52.037 -0.056 0.000 0.791 95 A CB 0.662 19.626 19.000 -0.061 0.000 1.029 95 A HN 1.858 nan 8.150 nan 0.000 0.489 96 T N -0.251 114.286 114.554 -0.027 0.000 2.883 96 T HA 0.664 5.013 4.350 -0.001 0.000 0.296 96 T C -0.618 174.080 174.700 -0.003 0.000 1.117 96 T CA -0.721 61.370 62.100 -0.015 0.000 1.006 96 T CB 0.938 69.793 68.868 -0.021 0.000 1.191 96 T HN 0.465 nan 8.240 nan 0.000 0.508 97 L N 1.665 122.897 121.223 0.016 0.000 2.309 97 L HA 0.608 4.947 4.340 -0.001 0.000 0.282 97 L C -0.826 176.079 176.870 0.060 0.000 1.036 97 L CA -0.836 54.039 54.840 0.059 0.000 0.806 97 L CB 1.362 43.484 42.059 0.105 0.000 1.220 97 L HN 0.772 nan 8.230 nan 0.000 0.429 98 N N 3.644 122.398 118.700 0.091 0.000 2.310 98 N HA 0.716 5.456 4.740 -0.001 0.000 0.292 98 N C -1.227 174.377 175.510 0.158 0.000 1.049 98 N CA -0.456 52.611 53.050 0.028 0.000 0.849 98 N CB 1.977 40.458 38.487 -0.010 0.000 1.532 98 N HN 0.382 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574