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 3ggv_1_F 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 1.323 121.135 119.800 0.021 0.000 2.360 2 Q HA 0.502 4.842 4.340 0.000 0.000 0.254 2 Q C -0.738 175.282 176.000 0.033 0.000 0.975 2 Q CA -0.484 55.334 55.803 0.024 0.000 0.912 2 Q CB 0.599 29.356 28.738 0.031 0.000 1.212 2 Q HN 0.376 nan 8.270 nan 0.000 0.452 3 I N 4.693 125.279 120.570 0.026 0.000 2.330 3 I HA 0.159 4.329 4.170 0.000 0.000 0.286 3 I C 0.435 176.575 176.117 0.039 0.000 1.025 3 I CA -0.468 60.852 61.300 0.034 0.000 1.197 3 I CB 1.332 39.344 38.000 0.019 0.000 1.358 3 I HN 0.596 nan 8.210 nan 0.000 0.467 4 T N 4.133 118.734 114.554 0.078 0.000 2.909 4 T HA 0.430 4.780 4.350 0.000 0.000 0.289 4 T C 0.521 175.247 174.700 0.042 0.000 1.005 4 T CA -0.698 61.452 62.100 0.084 0.000 1.084 4 T CB 1.428 70.436 68.868 0.234 0.000 0.975 4 T HN 0.429 nan 8.240 nan 0.000 0.509 5 L N 1.792 122.934 121.223 -0.135 0.000 2.805 5 L HA 0.277 4.617 4.340 0.000 0.000 0.237 5 L C 0.939 177.683 176.870 -0.209 0.000 1.252 5 L CA -0.531 54.211 54.840 -0.163 0.000 1.064 5 L CB -0.643 41.301 42.059 -0.193 0.000 1.361 5 L HN 0.782 nan 8.230 nan 0.000 0.474 6 W N 0.366 121.664 121.300 -0.004 0.000 2.425 6 W HA -0.064 4.596 4.660 0.000 0.000 0.277 6 W C 0.958 177.474 176.519 -0.006 0.000 1.231 6 W CA 0.095 57.437 57.345 -0.005 0.000 1.248 6 W CB 0.094 29.552 29.460 -0.003 0.000 1.117 6 W HN 0.252 nan 8.180 nan 0.000 0.568 7 Q N -1.334 118.574 119.800 0.179 0.000 2.605 7 Q HA 0.405 4.745 4.340 0.000 0.000 0.296 7 Q C -0.571 175.457 176.000 0.048 0.000 1.056 7 Q CA -1.115 54.745 55.803 0.095 0.000 0.778 7 Q CB 0.739 29.531 28.738 0.090 0.000 1.497 7 Q HN -0.151 nan 8.270 nan 0.000 0.443 8 R N 1.931 122.447 120.500 0.028 0.000 2.538 8 R HA 0.090 4.430 4.340 0.000 0.000 0.282 8 R C -1.782 174.525 176.300 0.012 0.000 1.009 8 R CA -0.915 55.191 56.100 0.010 0.000 1.063 8 R CB -0.178 30.125 30.300 0.006 0.000 0.945 8 R HN 0.382 nan 8.270 nan 0.000 0.414 9 P HA -0.070 nan 4.420 nan 0.000 0.233 9 P C -0.609 176.692 177.300 0.003 0.000 1.576 9 P CA 0.500 63.602 63.100 0.002 0.000 0.962 9 P CB -0.107 31.589 31.700 -0.008 0.000 1.859 10 L N 0.934 122.162 121.223 0.008 0.000 2.361 10 L HA 0.285 4.625 4.340 0.000 0.000 0.278 10 L C 0.538 177.414 176.870 0.009 0.000 1.113 10 L CA -0.201 54.643 54.840 0.007 0.000 0.849 10 L CB 0.857 42.921 42.059 0.009 0.000 1.155 10 L HN -0.047 nan 8.230 nan 0.000 0.452 11 V N 1.506 121.424 119.914 0.006 0.000 2.971 11 V HA 0.431 4.551 4.120 0.000 0.000 0.309 11 V C -0.174 175.925 176.094 0.008 0.000 1.130 11 V CA -0.689 61.616 62.300 0.009 0.000 0.964 11 V CB 2.773 34.600 31.823 0.007 0.000 1.029 11 V HN 0.799 nan 8.190 nan 0.000 0.427 12 T N 3.456 118.017 114.554 0.011 0.000 2.837 12 T HA 0.837 5.187 4.350 0.000 0.000 0.285 12 T C -0.381 174.326 174.700 0.011 0.000 0.984 12 T CA -0.355 61.750 62.100 0.009 0.000 1.049 12 T CB 1.226 70.100 68.868 0.009 0.000 0.947 12 T HN 0.713 nan 8.240 nan 0.000 0.472 13 I N -1.638 118.936 120.570 0.005 0.000 3.074 13 I HA 0.778 4.948 4.170 0.000 0.000 0.310 13 I C -1.020 175.097 176.117 -0.000 0.000 1.153 13 I CA -1.474 59.830 61.300 0.006 0.000 0.993 13 I CB 2.459 40.460 38.000 0.002 0.000 1.237 13 I HN 0.407 nan 8.210 nan 0.000 0.443 14 K N 3.565 123.966 120.400 0.000 0.000 2.413 14 K HA 0.765 5.085 4.320 0.000 0.000 0.257 14 K C -1.695 174.899 176.600 -0.010 0.000 0.946 14 K CA -0.510 55.774 56.287 -0.005 0.000 0.823 14 K CB 1.607 34.106 32.500 -0.000 0.000 1.109 14 K HN 0.676 nan 8.250 nan 0.000 0.427 15 I N 1.043 121.602 120.570 -0.019 0.000 2.548 15 I HA 0.347 4.517 4.170 0.000 0.000 0.287 15 I C 0.441 176.537 176.117 -0.035 0.000 1.103 15 I CA -1.031 60.251 61.300 -0.029 0.000 1.049 15 I CB 2.082 40.055 38.000 -0.045 0.000 1.232 15 I HN 0.704 nan 8.210 nan 0.000 0.429 16 G N 3.935 112.717 108.800 -0.029 0.000 2.386 16 G HA2 0.094 4.054 3.960 0.000 0.000 0.295 16 G HA3 0.094 4.054 3.960 0.000 0.000 0.295 16 G C 1.065 175.952 174.900 -0.021 0.000 0.979 16 G CA 0.739 45.823 45.100 -0.027 0.000 1.193 16 G HN 1.904 nan 8.290 nan 0.000 0.508 17 G N -0.799 107.993 108.800 -0.014 0.000 2.708 17 G HA2 -0.335 3.625 3.960 0.000 0.000 0.229 17 G HA3 -0.335 3.625 3.960 0.000 0.000 0.229 17 G C 0.702 175.595 174.900 -0.012 0.000 1.236 17 G CA 1.124 46.218 45.100 -0.010 0.000 0.749 17 G HN 1.277 nan 8.290 nan 0.000 0.515 18 Q N 0.440 120.230 119.800 -0.017 0.000 2.395 18 Q HA 0.565 4.905 4.340 0.000 0.000 0.271 18 Q C 0.351 176.342 176.000 -0.014 0.000 1.026 18 Q CA 0.065 55.858 55.803 -0.017 0.000 0.900 18 Q CB 0.759 29.483 28.738 -0.023 0.000 1.266 18 Q HN 0.489 nan 8.270 nan 0.000 0.430 19 L N 2.914 124.130 121.223 -0.011 0.000 2.264 19 L HA 0.387 4.727 4.340 0.000 0.000 0.289 19 L C -0.003 176.860 176.870 -0.011 0.000 1.044 19 L CA -0.118 54.716 54.840 -0.009 0.000 0.807 19 L CB 0.760 42.816 42.059 -0.005 0.000 1.192 19 L HN 0.513 nan 8.230 nan 0.000 0.425 20 K N 2.449 122.842 120.400 -0.011 0.000 2.378 20 K HA 0.539 4.859 4.320 0.000 0.000 0.244 20 K C -1.081 175.515 176.600 -0.008 0.000 1.039 20 K CA -0.909 55.370 56.287 -0.013 0.000 0.863 20 K CB 2.513 35.001 32.500 -0.020 0.000 1.326 20 K HN 0.413 nan 8.250 nan 0.000 0.460 21 E N 0.328 120.523 120.200 -0.008 0.000 2.222 21 E HA 0.593 4.943 4.350 0.000 0.000 0.267 21 E C -1.818 174.778 176.600 -0.007 0.000 0.884 21 E CA -0.678 55.720 56.400 -0.005 0.000 0.764 21 E CB 2.030 31.729 29.700 -0.002 0.000 1.169 21 E HN 0.639 nan 8.360 nan 0.000 0.413 22 A N 3.436 126.253 122.820 -0.005 0.000 2.515 22 A HA 0.506 4.826 4.320 0.000 0.000 0.298 22 A C -1.659 175.921 177.584 -0.006 0.000 1.059 22 A CA -0.718 51.315 52.037 -0.007 0.000 0.698 22 A CB 1.263 20.258 19.000 -0.009 0.000 1.289 22 A HN 0.513 nan 8.150 nan 0.000 0.404 23 L N 2.130 123.348 121.223 -0.008 0.000 2.276 23 L HA 0.523 4.863 4.340 0.000 0.000 0.286 23 L C -0.943 175.920 176.870 -0.012 0.000 1.061 23 L CA -0.476 54.359 54.840 -0.009 0.000 0.807 23 L CB 0.674 42.727 42.059 -0.011 0.000 1.177 23 L HN 0.557 nan 8.230 nan 0.000 0.429 24 L N 5.434 126.650 121.223 -0.012 0.000 2.385 24 L HA 0.261 4.601 4.340 0.000 0.000 0.281 24 L C -0.144 176.715 176.870 -0.018 0.000 1.106 24 L CA 0.499 55.331 54.840 -0.015 0.000 0.856 24 L CB -0.037 42.013 42.059 -0.016 0.000 1.186 24 L HN 0.588 nan 8.230 nan 0.000 0.453 25 D N 1.764 122.154 120.400 -0.018 0.000 2.438 25 D HA 0.127 4.767 4.640 0.000 0.000 0.257 25 D C 1.148 177.436 176.300 -0.019 0.000 1.148 25 D CA -0.076 53.912 54.000 -0.020 0.000 0.902 25 D CB 1.106 41.894 40.800 -0.021 0.000 1.062 25 D HN 0.631 nan 8.370 nan 0.000 0.518 26 T N -0.378 114.165 114.554 -0.020 0.000 2.962 26 T HA -0.017 4.333 4.350 0.000 0.000 0.270 26 T C 1.852 176.542 174.700 -0.017 0.000 1.088 26 T CA 0.789 62.880 62.100 -0.016 0.000 1.127 26 T CB 0.015 68.876 68.868 -0.012 0.000 0.883 26 T HN 0.295 nan 8.240 nan 0.000 0.493 27 G N 1.135 109.921 108.800 -0.023 0.000 2.534 27 G HA2 0.387 4.347 3.960 0.000 0.000 0.217 27 G HA3 0.387 4.347 3.960 0.000 0.000 0.217 27 G C 0.553 175.438 174.900 -0.026 0.000 1.128 27 G CA 0.144 45.229 45.100 -0.025 0.000 0.784 27 G HN 0.843 nan 8.290 nan 0.000 0.542 28 A N 0.348 123.154 122.820 -0.024 0.000 2.290 28 A HA 0.536 4.856 4.320 0.000 0.000 0.310 28 A C 0.703 178.276 177.584 -0.019 0.000 1.202 28 A CA -0.418 51.604 52.037 -0.024 0.000 0.837 28 A CB 0.852 19.838 19.000 -0.023 0.000 1.139 28 A HN 0.043 nan 8.150 nan 0.000 0.509 29 D N 0.922 121.310 120.400 -0.020 0.000 2.081 29 D HA -0.078 4.562 4.640 0.000 0.000 0.194 29 D C 0.227 176.523 176.300 -0.008 0.000 0.986 29 D CA 1.596 55.588 54.000 -0.013 0.000 0.837 29 D CB 0.025 40.816 40.800 -0.015 0.000 0.985 29 D HN 0.696 nan 8.370 nan 0.000 0.448 30 D N -0.202 120.194 120.400 -0.007 0.000 2.387 30 D HA 0.194 4.834 4.640 0.000 0.000 0.255 30 D C -0.306 175.993 176.300 -0.001 0.000 1.081 30 D CA -0.108 53.892 54.000 0.001 0.000 0.994 30 D CB 1.077 41.880 40.800 0.006 0.000 1.127 30 D HN -0.148 nan 8.370 nan 0.000 0.513 31 T N 0.657 115.214 114.554 0.006 0.000 2.727 31 T HA 0.308 4.658 4.350 0.000 0.000 0.298 31 T C -0.314 174.389 174.700 0.005 0.000 0.942 31 T CA -0.452 61.650 62.100 0.003 0.000 0.997 31 T CB 0.619 69.490 68.868 0.005 0.000 0.917 31 T HN 0.166 nan 8.240 nan 0.000 0.487 32 V N 6.946 126.858 119.914 -0.003 0.000 2.409 32 V HA 0.664 4.784 4.120 0.000 0.000 0.291 32 V C -0.945 175.140 176.094 -0.014 0.000 1.020 32 V CA -0.776 61.521 62.300 -0.004 0.000 0.848 32 V CB 0.880 32.700 31.823 -0.006 0.000 0.990 32 V HN 0.765 nan 8.190 nan 0.000 0.430 33 L N 4.784 125.994 121.223 -0.021 0.000 2.334 33 L HA 0.615 4.955 4.340 0.000 0.000 0.270 33 L C 0.479 177.326 176.870 -0.037 0.000 1.018 33 L CA -0.714 54.106 54.840 -0.033 0.000 0.811 33 L CB 1.751 43.779 42.059 -0.051 0.000 1.271 33 L HN 0.616 nan 8.230 nan 0.000 0.443 34 E N 0.548 120.725 120.200 -0.037 0.000 2.418 34 E HA -0.039 4.311 4.350 0.000 0.000 0.261 34 E C -0.418 176.152 176.600 -0.049 0.000 1.070 34 E CA -0.254 56.124 56.400 -0.037 0.000 0.931 34 E CB 0.501 30.182 29.700 -0.031 0.000 0.954 34 E HN 0.300 nan 8.360 nan 0.000 0.439 35 E N 2.811 122.984 120.200 -0.046 0.000 2.752 35 E HA -0.061 4.289 4.350 0.000 0.000 0.241 35 E C -0.735 175.830 176.600 -0.059 0.000 1.016 35 E CA 0.928 57.295 56.400 -0.054 0.000 0.952 35 E CB -0.242 29.431 29.700 -0.044 0.000 0.921 35 E HN 0.419 nan 8.360 nan 0.000 0.515 36 M N 1.137 120.689 119.600 -0.079 0.000 2.949 36 M HA 0.498 4.978 4.480 0.000 0.000 0.270 36 M C -1.213 175.020 176.300 -0.111 0.000 1.221 36 M CA -0.893 54.357 55.300 -0.084 0.000 0.818 36 M CB 1.579 34.125 32.600 -0.090 0.000 1.635 36 M HN 0.177 nan 8.290 nan 0.000 0.492 37 S N 1.053 116.694 115.700 -0.099 0.000 2.501 37 S HA 0.932 5.402 4.470 0.000 0.000 0.301 37 S C -0.964 173.546 174.600 -0.151 0.000 1.096 37 S CA -0.713 57.426 58.200 -0.103 0.000 1.063 37 S CB 1.345 64.530 63.200 -0.025 0.000 1.042 37 S HN 0.695 nan 8.310 nan 0.000 0.494 38 L N 0.781 121.869 121.223 -0.225 0.000 2.415 38 L HA 0.749 5.089 4.340 0.000 0.000 0.256 38 L C -2.510 174.363 176.870 0.005 0.000 1.010 38 L CA -1.908 52.813 54.840 -0.198 0.000 0.826 38 L CB 0.602 42.427 42.059 -0.390 0.000 1.405 38 L HN 0.465 nan 8.230 nan 0.000 0.410 39 P HA 0.607 nan 4.420 nan 0.000 0.277 39 P C 0.000 177.463 177.300 0.272 0.000 1.271 39 P CA 0.108 63.307 63.100 0.165 0.000 0.795 39 P CB 1.079 32.835 31.700 0.094 0.000 1.101 40 G N -0.204 108.725 108.800 0.215 0.000 2.655 40 G HA2 -0.051 3.909 3.960 0.000 0.000 0.680 40 G HA3 -0.051 3.909 3.960 0.000 0.000 0.680 40 G C -0.423 174.575 174.900 0.164 0.000 1.302 40 G CA -0.201 45.008 45.100 0.183 0.000 0.872 40 G HN 0.976 nan 8.290 nan 0.000 0.540 41 R N -0.586 119.934 120.500 0.033 0.000 2.517 41 R HA 0.845 5.185 4.340 0.000 0.000 0.250 41 R C 0.308 176.504 176.300 -0.173 0.000 1.213 41 R CA -0.170 55.850 56.100 -0.133 0.000 1.146 41 R CB 0.920 31.102 30.300 -0.197 0.000 1.279 41 R HN 1.483 nan 8.270 nan 0.000 0.597 42 W N -1.607 119.512 121.300 -0.301 0.000 3.213 42 W HA 0.480 5.140 4.660 0.000 0.000 0.318 42 W C -1.688 174.697 176.519 -0.224 0.000 1.248 42 W CA -1.124 55.965 57.345 -0.427 0.000 1.187 42 W CB 0.873 29.855 29.460 -0.796 0.000 1.403 42 W HN 0.461 nan 8.180 nan 0.000 0.556 43 K N 1.723 122.213 120.400 0.150 0.000 2.156 43 K HA 0.527 4.847 4.320 0.000 0.000 0.250 43 K C -2.492 174.278 176.600 0.283 0.000 0.955 43 K CA -1.676 54.695 56.287 0.140 0.000 0.855 43 K CB 2.175 34.707 32.500 0.054 0.000 1.101 43 K HN -0.026 nan 8.250 nan 0.000 0.434 44 P HA 0.220 nan 4.420 nan 0.000 0.279 44 P C -1.285 176.083 177.300 0.113 0.000 1.239 44 P CA -0.394 62.822 63.100 0.192 0.000 0.789 44 P CB 0.784 32.594 31.700 0.184 0.000 0.933 45 K N 2.323 122.777 120.400 0.092 0.000 2.523 45 K HA 0.463 4.783 4.320 0.000 0.000 0.257 45 K C -0.904 175.749 176.600 0.088 0.000 0.932 45 K CA -0.741 55.594 56.287 0.081 0.000 0.812 45 K CB 1.294 33.836 32.500 0.070 0.000 1.326 45 K HN 0.326 nan 8.250 nan 0.000 0.433 46 M N 5.070 124.740 119.600 0.116 0.000 2.249 46 M HA 0.375 4.855 4.480 0.000 0.000 0.351 46 M C 0.157 176.520 176.300 0.105 0.000 1.180 46 M CA -0.490 54.914 55.300 0.172 0.000 1.127 46 M CB 0.048 32.849 32.600 0.334 0.000 1.546 46 M HN 0.509 nan 8.290 nan 0.000 0.461 47 I N -1.491 119.107 120.570 0.046 0.000 2.569 47 I HA 0.695 4.865 4.170 0.000 0.000 0.296 47 I C 0.811 176.783 176.117 -0.241 0.000 1.028 47 I CA -0.879 60.381 61.300 -0.066 0.000 1.082 47 I CB 1.877 39.852 38.000 -0.042 0.000 1.264 47 I HN 0.689 nan 8.210 nan 0.000 0.429 48 G N 3.924 112.503 108.800 -0.368 0.000 2.616 48 G HA2 0.367 4.327 3.960 0.000 0.000 0.215 48 G HA3 0.367 4.327 3.960 0.000 0.000 0.215 48 G C 0.797 175.431 174.900 -0.443 0.000 1.284 48 G CA 0.579 45.283 45.100 -0.660 0.000 0.823 48 G HN 1.487 nan 8.290 nan 0.000 0.569 49 G N -1.024 107.627 108.800 -0.248 0.000 2.880 49 G HA2 -0.161 3.799 3.960 0.000 0.000 0.617 49 G HA3 -0.161 3.799 3.960 0.000 0.000 0.617 49 G C 0.636 175.462 174.900 -0.123 0.000 1.493 49 G CA 0.033 45.043 45.100 -0.150 0.000 0.916 49 G HN 0.856 nan 8.290 nan 0.000 0.553 50 I N 0.993 121.520 120.570 -0.073 0.000 2.928 50 I HA 0.248 4.418 4.170 0.000 0.000 0.266 50 I C 2.305 178.407 176.117 -0.026 0.000 1.234 50 I CA 2.249 63.521 61.300 -0.047 0.000 1.483 50 I CB 0.009 37.989 38.000 -0.034 0.000 1.097 50 I HN 0.763 nan 8.210 nan 0.000 0.455 51 G N -0.685 108.102 108.800 -0.021 0.000 3.079 51 G HA2 0.556 4.516 3.960 0.000 0.000 0.233 51 G HA3 0.556 4.516 3.960 0.000 0.000 0.233 51 G C 0.492 175.415 174.900 0.039 0.000 1.062 51 G CA 0.394 45.498 45.100 0.007 0.000 0.809 51 G HN 0.579 nan 8.290 nan 0.000 0.535 52 G N -0.755 108.072 108.800 0.045 0.000 2.351 52 G HA2 0.279 4.239 3.960 0.000 0.000 0.353 52 G HA3 0.279 4.239 3.960 0.000 0.000 0.353 52 G C -1.146 173.851 174.900 0.162 0.000 1.358 52 G CA -1.178 44.024 45.100 0.170 0.000 0.995 52 G HN 0.132 nan 8.290 nan 0.000 0.611 53 F N 0.453 120.403 119.950 0.001 0.000 2.382 53 F HA 0.727 5.254 4.527 0.000 0.000 0.331 53 F C 1.373 177.173 175.800 0.001 0.000 1.121 53 F CA -0.540 57.461 58.000 0.002 0.000 1.183 53 F CB 1.180 40.183 39.000 0.004 0.000 1.207 53 F HN 0.603 nan 8.300 nan 0.000 0.555 54 I N -0.751 119.916 120.570 0.161 0.000 2.957 54 I HA 0.708 4.878 4.170 0.000 0.000 0.310 54 I C -1.222 174.953 176.117 0.097 0.000 1.063 54 I CA -1.406 59.955 61.300 0.101 0.000 1.033 54 I CB 2.167 40.194 38.000 0.045 0.000 1.230 54 I HN 0.234 nan 8.210 nan 0.000 0.447 55 K N 3.325 123.763 120.400 0.063 0.000 2.183 55 K HA 0.675 4.995 4.320 0.000 0.000 0.274 55 K C -0.776 175.834 176.600 0.018 0.000 1.009 55 K CA -0.444 55.873 56.287 0.050 0.000 0.888 55 K CB 1.784 34.308 32.500 0.041 0.000 1.078 55 K HN 0.596 nan 8.250 nan 0.000 0.459 56 V N -0.574 119.350 119.914 0.016 0.000 3.130 56 V HA 0.615 4.735 4.120 0.000 0.000 0.310 56 V C -0.538 175.534 176.094 -0.037 0.000 1.158 56 V CA -1.369 60.922 62.300 -0.014 0.000 1.029 56 V CB 2.064 33.892 31.823 0.009 0.000 1.057 56 V HN 0.589 nan 8.190 nan 0.000 0.436 57 R N 1.172 121.614 120.500 -0.097 0.000 2.368 57 R HA 0.536 4.876 4.340 0.000 0.000 0.302 57 R C -0.518 175.804 176.300 0.036 0.000 1.002 57 R CA -0.356 55.644 56.100 -0.167 0.000 0.929 57 R CB 1.474 31.467 30.300 -0.512 0.000 1.073 57 R HN 0.867 nan 8.270 nan 0.000 0.464 58 Q N 3.016 122.835 119.800 0.032 0.000 2.322 58 Q HA 0.270 4.610 4.340 0.000 0.000 0.265 58 Q C -1.585 174.417 176.000 0.004 0.000 0.985 58 Q CA -0.653 55.206 55.803 0.094 0.000 0.849 58 Q CB 1.021 29.808 28.738 0.081 0.000 1.274 58 Q HN 0.523 nan 8.270 nan 0.000 0.449 59 Y N 1.897 122.254 120.300 0.095 0.000 2.341 59 Y HA 0.333 4.883 4.550 0.000 0.000 0.338 59 Y C -0.317 175.623 175.900 0.066 0.000 0.965 59 Y CA -0.958 57.202 58.100 0.100 0.000 1.108 59 Y CB 1.606 40.114 38.460 0.080 0.000 1.180 59 Y HN 0.596 nan 8.280 nan 0.000 0.458 60 D N 1.876 122.383 120.400 0.178 0.000 2.332 60 D HA 0.203 4.843 4.640 0.000 0.000 0.252 60 D C -0.380 175.985 176.300 0.108 0.000 1.050 60 D CA -0.127 53.941 54.000 0.114 0.000 0.970 60 D CB 0.687 41.530 40.800 0.071 0.000 1.141 60 D HN 0.403 nan 8.370 nan 0.000 0.485 61 Q N 0.161 120.006 119.800 0.075 0.000 2.437 61 Q HA -0.181 4.159 4.340 0.000 0.000 0.354 61 Q C -0.699 175.340 176.000 0.065 0.000 1.402 61 Q CA 0.693 56.532 55.803 0.060 0.000 1.020 61 Q CB -1.074 27.693 28.738 0.050 0.000 1.220 61 Q HN 0.350 nan 8.270 nan 0.000 0.368 62 I N 1.045 121.653 120.570 0.064 0.000 2.412 62 I HA 0.264 4.434 4.170 0.000 0.000 0.296 62 I C 0.568 176.703 176.117 0.030 0.000 0.987 62 I CA -1.233 60.097 61.300 0.050 0.000 1.180 62 I CB 1.480 39.508 38.000 0.046 0.000 1.340 62 I HN 0.249 nan 8.210 nan 0.000 0.455 63 L N 7.749 128.985 121.223 0.021 0.000 2.295 63 L HA 0.396 4.736 4.340 0.000 0.000 0.288 63 L C -0.331 176.544 176.870 0.008 0.000 1.079 63 L CA 0.401 55.251 54.840 0.016 0.000 0.830 63 L CB -0.201 41.866 42.059 0.014 0.000 1.200 63 L HN 0.282 nan 8.230 nan 0.000 0.438 64 I N 4.214 124.791 120.570 0.011 0.000 2.404 64 I HA 0.314 4.484 4.170 0.000 0.000 0.293 64 I C -0.136 175.991 176.117 0.016 0.000 0.992 64 I CA -0.685 60.619 61.300 0.007 0.000 1.149 64 I CB 1.805 39.808 38.000 0.005 0.000 1.315 64 I HN 0.562 nan 8.210 nan 0.000 0.446 65 E N 6.464 126.672 120.200 0.014 0.000 2.081 65 E HA 0.481 4.831 4.350 0.000 0.000 0.281 65 E C -1.088 175.530 176.600 0.030 0.000 0.986 65 E CA -0.420 55.994 56.400 0.023 0.000 0.796 65 E CB 1.009 30.718 29.700 0.014 0.000 1.085 65 E HN 0.431 nan 8.360 nan 0.000 0.398 66 I N 4.228 124.828 120.570 0.051 0.000 2.354 66 I HA 0.170 4.340 4.170 0.000 0.000 0.286 66 I C -0.121 176.050 176.117 0.090 0.000 1.007 66 I CA -0.806 60.524 61.300 0.051 0.000 1.167 66 I CB 1.456 39.477 38.000 0.034 0.000 1.320 66 I HN 0.694 nan 8.210 nan 0.000 0.458 67 C N 6.148 125.491 119.300 0.072 0.000 3.899 67 C HA -0.169 4.291 4.460 0.000 0.000 0.297 67 C C 1.599 176.688 174.990 0.165 0.000 1.371 67 C CA 0.999 60.072 59.018 0.093 0.000 2.088 67 C CB -2.391 25.394 27.740 0.076 0.000 1.346 67 C HN 1.328 nan 8.230 nan 0.000 0.658 68 G N 0.172 109.028 108.800 0.093 0.000 4.951 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.295 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.295 68 G C -0.181 174.739 174.900 0.033 0.000 1.540 68 G CA 0.572 45.689 45.100 0.028 0.000 1.044 68 G HN 1.273 nan 8.290 nan 0.000 0.731 69 H N 3.143 122.214 119.070 0.002 0.000 3.232 69 H HA 0.330 4.886 4.556 0.000 0.000 0.276 69 H C 1.130 176.459 175.328 0.002 0.000 0.882 69 H CA 1.130 57.179 56.048 0.002 0.000 1.415 69 H CB 0.281 30.045 29.762 0.003 0.000 1.405 69 H HN 0.469 nan 8.280 nan 0.000 0.543 70 K N 1.744 122.194 120.400 0.083 0.000 2.168 70 K HA 0.678 4.998 4.320 0.000 0.000 0.258 70 K C -0.132 176.501 176.600 0.055 0.000 1.010 70 K CA -0.296 56.022 56.287 0.051 0.000 0.929 70 K CB 1.244 33.758 32.500 0.024 0.000 0.998 70 K HN 0.736 nan 8.250 nan 0.000 0.479 71 A N 2.377 125.220 122.820 0.038 0.000 2.577 71 A HA 0.529 4.849 4.320 0.000 0.000 0.297 71 A C -1.210 176.389 177.584 0.025 0.000 1.060 71 A CA -0.795 51.261 52.037 0.032 0.000 0.697 71 A CB 0.724 19.742 19.000 0.031 0.000 1.281 71 A HN 0.589 nan 8.150 nan 0.000 0.402 72 I N 0.987 121.572 120.570 0.025 0.000 2.562 72 I HA 0.869 5.039 4.170 0.000 0.000 0.301 72 I C 0.719 176.853 176.117 0.028 0.000 1.003 72 I CA -0.212 61.104 61.300 0.026 0.000 1.127 72 I CB 2.301 40.317 38.000 0.026 0.000 1.304 72 I HN 1.190 nan 8.210 nan 0.000 0.446 73 G N 1.966 110.787 108.800 0.034 0.000 2.320 73 G HA2 0.223 4.183 3.960 0.000 0.000 0.297 73 G HA3 0.223 4.183 3.960 0.000 0.000 0.297 73 G C -1.117 173.813 174.900 0.051 0.000 1.344 73 G CA -0.946 44.176 45.100 0.038 0.000 0.851 73 G HN 0.493 nan 8.290 nan 0.000 0.567 74 T N -0.161 114.425 114.554 0.054 0.000 2.934 74 T HA 0.427 4.777 4.350 0.000 0.000 0.306 74 T C -0.000 174.741 174.700 0.069 0.000 1.042 74 T CA 0.206 62.350 62.100 0.073 0.000 1.145 74 T CB 1.226 70.132 68.868 0.063 0.000 0.982 74 T HN 0.903 nan 8.240 nan 0.000 0.544 75 V N 4.234 124.209 119.914 0.101 0.000 2.623 75 V HA 0.404 4.524 4.120 0.000 0.000 0.304 75 V C -0.439 175.728 176.094 0.123 0.000 1.054 75 V CA -0.865 61.480 62.300 0.075 0.000 0.882 75 V CB 1.802 33.641 31.823 0.027 0.000 1.002 75 V HN 0.688 nan 8.190 nan 0.000 0.424 76 L N 5.221 126.491 121.223 0.077 0.000 2.325 76 L HA 0.744 5.084 4.340 0.000 0.000 0.279 76 L C -0.516 176.380 176.870 0.043 0.000 1.054 76 L CA -0.682 54.209 54.840 0.084 0.000 0.804 76 L CB 1.795 43.884 42.059 0.050 0.000 1.200 76 L HN 0.326 nan 8.230 nan 0.000 0.436 77 V N 1.591 121.535 119.914 0.050 0.000 2.483 77 V HA 0.941 5.061 4.120 0.000 0.000 0.297 77 V C 0.193 176.270 176.094 -0.028 0.000 1.027 77 V CA -0.165 62.129 62.300 -0.010 0.000 0.855 77 V CB 1.370 33.166 31.823 -0.045 0.000 0.995 77 V HN 0.961 nan 8.190 nan 0.000 0.424 78 G N 5.250 114.030 108.800 -0.034 0.000 2.428 78 G HA2 0.501 4.461 3.960 0.000 0.000 0.304 78 G HA3 0.501 4.461 3.960 0.000 0.000 0.304 78 G C -3.274 171.609 174.900 -0.028 0.000 1.303 78 G CA -0.679 44.400 45.100 -0.035 0.000 0.825 78 G HN 0.391 nan 8.290 nan 0.000 0.484 79 P HA 0.233 nan 4.420 nan 0.000 0.256 79 P C -0.298 176.994 177.300 -0.013 0.000 1.688 79 P CA 0.478 63.569 63.100 -0.016 0.000 1.162 79 P CB 0.349 32.043 31.700 -0.010 0.000 1.870 80 T N 2.986 117.530 114.554 -0.016 0.000 2.807 80 T HA 0.435 4.785 4.350 0.000 0.000 0.279 80 T C -1.609 173.082 174.700 -0.015 0.000 0.993 80 T CA -2.358 59.733 62.100 -0.015 0.000 0.970 80 T CB 1.124 69.982 68.868 -0.018 0.000 0.950 80 T HN -0.070 nan 8.240 nan 0.000 0.441 81 P HA -0.020 nan 4.420 nan 0.000 0.216 81 P C 0.355 177.648 177.300 -0.012 0.000 1.153 81 P CA 0.972 64.065 63.100 -0.012 0.000 0.858 81 P CB -0.044 31.650 31.700 -0.011 0.000 0.789 82 V N -5.709 114.196 119.914 -0.014 0.000 3.167 82 V HA 0.552 4.672 4.120 0.000 0.000 0.310 82 V C -0.742 175.343 176.094 -0.016 0.000 1.207 82 V CA -1.367 60.924 62.300 -0.014 0.000 1.059 82 V CB 1.700 33.516 31.823 -0.012 0.000 1.079 82 V HN -0.289 nan 8.190 nan 0.000 0.446 83 N N 1.548 120.239 118.700 -0.016 0.000 2.430 83 N HA 0.522 5.262 4.740 0.000 0.000 0.265 83 N C -0.802 174.699 175.510 -0.015 0.000 1.100 83 N CA 0.117 53.157 53.050 -0.017 0.000 0.961 83 N CB 0.772 39.249 38.487 -0.018 0.000 1.075 83 N HN 0.696 nan 8.380 nan 0.000 0.478 84 I N 3.944 124.504 120.570 -0.016 0.000 2.359 84 I HA 0.330 4.500 4.170 0.000 0.000 0.284 84 I C 0.240 176.350 176.117 -0.013 0.000 1.018 84 I CA -0.514 60.777 61.300 -0.015 0.000 1.173 84 I CB 1.051 39.041 38.000 -0.017 0.000 1.326 84 I HN 0.210 nan 8.210 nan 0.000 0.462 85 I N 5.571 126.134 120.570 -0.012 0.000 2.352 85 I HA 0.353 4.523 4.170 0.000 0.000 0.290 85 I C 1.018 177.129 176.117 -0.011 0.000 1.036 85 I CA -0.035 61.259 61.300 -0.010 0.000 1.336 85 I CB 0.971 38.966 38.000 -0.009 0.000 1.407 85 I HN 0.621 nan 8.210 nan 0.000 0.497 86 G N 5.497 114.292 108.800 -0.008 0.000 2.606 86 G HA2 0.343 4.303 3.960 0.000 0.000 0.262 86 G HA3 0.343 4.303 3.960 0.000 0.000 0.262 86 G C 0.731 175.627 174.900 -0.008 0.000 1.394 86 G CA -0.530 44.565 45.100 -0.009 0.000 1.044 86 G HN 0.615 nan 8.290 nan 0.000 0.553 87 R N 0.070 120.566 120.500 -0.007 0.000 2.161 87 R HA -0.054 4.286 4.340 0.000 0.000 0.213 87 R C 2.235 178.533 176.300 -0.002 0.000 1.055 87 R CA 0.954 57.051 56.100 -0.006 0.000 0.996 87 R CB -0.186 30.111 30.300 -0.006 0.000 0.901 87 R HN 0.630 nan 8.270 nan 0.000 0.456 88 N N 1.523 120.224 118.700 0.002 0.000 2.258 88 N HA -0.191 4.549 4.740 0.000 0.000 0.187 88 N C 1.412 176.927 175.510 0.008 0.000 1.012 88 N CA 1.506 54.560 53.050 0.007 0.000 0.870 88 N CB -0.283 38.211 38.487 0.011 0.000 0.977 88 N HN 0.306 nan 8.380 nan 0.000 0.434 89 L N -0.864 120.362 121.223 0.005 0.000 2.537 89 L HA 0.274 4.614 4.340 0.000 0.000 0.224 89 L C 2.188 179.056 176.870 -0.002 0.000 1.065 89 L CA -0.064 54.779 54.840 0.005 0.000 0.860 89 L CB -0.067 41.995 42.059 0.006 0.000 1.086 89 L HN -0.018 nan 8.230 nan 0.000 0.482 90 L N 0.421 121.640 121.223 -0.008 0.000 2.131 90 L HA -0.167 4.173 4.340 0.000 0.000 0.210 90 L C 2.752 179.611 176.870 -0.019 0.000 1.092 90 L CA 1.863 56.693 54.840 -0.017 0.000 0.759 90 L CB -0.741 41.308 42.059 -0.018 0.000 0.903 90 L HN 0.440 nan 8.230 nan 0.000 0.435 91 T N -3.194 111.354 114.554 -0.010 0.000 2.821 91 T HA -0.194 4.156 4.350 0.000 0.000 0.267 91 T C 1.714 176.411 174.700 -0.005 0.000 1.046 91 T CA 0.805 62.900 62.100 -0.008 0.000 1.139 91 T CB -0.290 68.576 68.868 -0.002 0.000 0.871 91 T HN 0.379 nan 8.240 nan 0.000 0.454 92 Q N 1.499 121.300 119.800 0.002 0.000 2.291 92 Q HA 0.067 4.407 4.340 0.000 0.000 0.205 92 Q C 2.388 178.398 176.000 0.017 0.000 0.970 92 Q CA 1.107 56.918 55.803 0.013 0.000 0.876 92 Q CB -0.647 28.103 28.738 0.020 0.000 0.935 92 Q HN 0.844 nan 8.270 nan 0.000 0.455 93 I N -3.128 117.437 120.570 -0.009 0.000 3.812 93 I HA 0.373 4.543 4.170 0.000 0.000 0.320 93 I C 0.840 176.900 176.117 -0.095 0.000 1.276 93 I CA 0.379 61.650 61.300 -0.049 0.000 1.164 93 I CB -0.184 37.750 38.000 -0.111 0.000 1.009 93 I HN 0.080 nan 8.210 nan 0.000 0.431 94 G N 1.401 110.175 108.800 -0.043 0.000 2.225 94 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 94 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 94 G C 0.106 174.971 174.900 -0.058 0.000 1.060 94 G CA 0.086 45.163 45.100 -0.039 0.000 0.833 94 G HN 0.593 nan 8.290 nan 0.000 0.498 95 C N 0.770 120.036 119.300 -0.058 0.000 2.435 95 C HA 0.872 5.332 4.460 0.000 0.000 0.375 95 C C 0.889 175.858 174.990 -0.034 0.000 1.281 95 C CA 0.750 59.734 59.018 -0.056 0.000 1.963 95 C CB 0.749 28.455 27.740 -0.056 0.000 2.490 95 C HN 0.879 nan 8.230 nan 0.000 0.557 96 T N 5.332 119.868 114.554 -0.030 0.000 2.900 96 T HA 0.553 4.903 4.350 0.000 0.000 0.303 96 T C -1.514 173.181 174.700 -0.008 0.000 1.142 96 T CA -0.571 61.518 62.100 -0.019 0.000 1.007 96 T CB 1.126 69.980 68.868 -0.023 0.000 1.156 96 T HN 0.541 nan 8.240 nan 0.000 0.490 97 L N 3.998 125.224 121.223 0.006 0.000 2.264 97 L HA 0.622 4.962 4.340 0.000 0.000 0.289 97 L C -0.703 176.184 176.870 0.029 0.000 1.044 97 L CA -0.181 54.681 54.840 0.036 0.000 0.807 97 L CB 0.710 42.808 42.059 0.065 0.000 1.192 97 L HN 0.722 nan 8.230 nan 0.000 0.425 98 N N 4.980 123.704 118.700 0.040 0.000 2.576 98 N HA 0.484 5.224 4.740 0.000 0.000 0.269 98 N C -0.999 174.546 175.510 0.059 0.000 1.058 98 N CA -0.436 52.606 53.050 -0.013 0.000 0.860 98 N CB 1.003 39.478 38.487 -0.021 0.000 1.249 98 N HN 0.417 nan 8.380 nan 0.000 0.525 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574