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 2avy_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.003 0.000 0.893 5 R CA 0.000 56.102 56.100 0.003 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 3.672 124.244 120.570 0.003 0.000 2.683 6 I HA 0.072 4.242 4.170 0.000 0.000 0.286 6 I C 0.435 176.555 176.117 0.004 0.000 1.175 6 I CA 0.582 61.884 61.300 0.003 0.000 1.429 6 I CB 0.379 38.380 38.000 0.002 0.000 1.371 6 I HN 0.285 nan 8.210 nan 0.000 0.569 7 R N 6.735 127.237 120.500 0.004 0.000 2.460 7 R HA 0.650 4.990 4.340 0.000 0.000 0.303 7 R C -0.966 175.337 176.300 0.005 0.000 0.968 7 R CA -0.890 55.213 56.100 0.005 0.000 0.889 7 R CB 1.874 32.177 30.300 0.005 0.000 1.123 7 R HN 0.399 nan 8.270 nan 0.000 0.455 8 I N 2.436 123.010 120.570 0.007 0.000 2.569 8 I HA 0.468 4.638 4.170 0.000 0.000 0.296 8 I C 0.020 176.143 176.117 0.010 0.000 1.028 8 I CA -0.877 60.428 61.300 0.007 0.000 1.082 8 I CB 1.871 39.875 38.000 0.007 0.000 1.264 8 I HN 0.522 nan 8.210 nan 0.000 0.429 9 R N 4.806 125.312 120.500 0.010 0.000 2.686 9 R HA 0.778 5.118 4.340 0.000 0.000 0.286 9 R C -1.561 174.747 176.300 0.014 0.000 0.969 9 R CA -0.908 55.200 56.100 0.014 0.000 0.898 9 R CB 2.490 32.797 30.300 0.013 0.000 1.183 9 R HN 0.307 nan 8.270 nan 0.000 0.456 10 L N 4.028 125.264 121.223 0.022 0.000 2.406 10 L HA 0.371 4.711 4.340 0.000 0.000 0.270 10 L C -0.833 176.059 176.870 0.038 0.000 0.982 10 L CA -0.536 54.318 54.840 0.023 0.000 0.843 10 L CB 1.528 43.604 42.059 0.029 0.000 1.225 10 L HN 0.419 nan 8.230 nan 0.000 0.412 11 K N 2.879 123.294 120.400 0.025 0.000 2.527 11 K HA 0.881 5.201 4.320 0.000 0.000 0.240 11 K C -0.636 175.974 176.600 0.017 0.000 0.989 11 K CA -0.361 55.955 56.287 0.048 0.000 0.985 11 K CB 2.223 34.750 32.500 0.045 0.000 1.221 11 K HN 0.441 nan 8.250 nan 0.000 0.458 12 A N 2.311 125.171 122.820 0.066 0.000 2.352 12 A HA 0.718 5.038 4.320 0.000 0.000 0.299 12 A C -0.202 177.514 177.584 0.220 0.000 1.160 12 A CA -0.834 51.211 52.037 0.014 0.000 0.933 12 A CB 0.431 19.440 19.000 0.014 0.000 1.387 12 A HN 0.678 nan 8.150 nan 0.000 0.487 13 F N -0.306 119.672 119.950 0.045 0.000 2.664 13 F HA 0.196 4.723 4.527 0.000 0.000 0.303 13 F C -0.308 175.432 175.800 -0.099 0.000 1.092 13 F CA 0.269 58.317 58.000 0.081 0.000 1.305 13 F CB 0.306 39.339 39.000 0.055 0.000 1.054 13 F HN 0.763 nan 8.300 nan 0.000 0.565 14 D N -4.435 115.827 120.400 -0.229 0.000 2.993 14 D HA -0.040 4.600 4.640 0.000 0.000 0.284 14 D C -0.107 176.003 176.300 -0.318 0.000 1.172 14 D CA -0.709 52.865 54.000 -0.709 0.000 0.729 14 D CB 0.284 40.938 40.800 -0.244 0.000 1.270 14 D HN -0.088 nan 8.370 nan 0.000 0.436 15 H N -0.588 118.280 119.070 -0.337 0.000 2.502 15 H HA 0.084 4.640 4.556 0.000 0.000 0.283 15 H C 1.320 176.605 175.328 -0.073 0.000 1.015 15 H CA 0.367 56.344 56.048 -0.119 0.000 1.298 15 H CB 0.395 30.132 29.762 -0.042 0.000 1.411 15 H HN 0.189 nan 8.280 nan 0.000 0.556 16 R N -0.131 120.346 120.500 -0.038 0.000 2.211 16 R HA -0.127 4.213 4.340 0.000 0.000 0.240 16 R C 1.044 177.295 176.300 -0.082 0.000 1.144 16 R CA 0.823 56.882 56.100 -0.070 0.000 0.992 16 R CB 0.245 30.524 30.300 -0.035 0.000 0.869 16 R HN 0.324 nan 8.270 nan 0.000 0.462 17 L N -1.309 119.875 121.223 -0.064 0.000 2.713 17 L HA 0.082 4.422 4.340 0.000 0.000 0.223 17 L C 1.965 178.812 176.870 -0.038 0.000 1.040 17 L CA 0.206 55.016 54.840 -0.051 0.000 0.894 17 L CB -0.911 41.127 42.059 -0.034 0.000 1.361 17 L HN 0.019 nan 8.230 nan 0.000 0.490 18 I N 1.375 121.947 120.570 0.004 0.000 2.530 18 I HA -0.267 3.903 4.170 0.000 0.000 0.257 18 I C 2.045 178.209 176.117 0.077 0.000 1.179 18 I CA 1.354 62.694 61.300 0.067 0.000 1.440 18 I CB -0.394 37.691 38.000 0.141 0.000 1.087 18 I HN 0.319 nan 8.210 nan 0.000 0.440 19 D N 0.385 120.747 120.400 -0.062 0.000 2.092 19 D HA -0.209 4.431 4.640 0.000 0.000 0.203 19 D C 2.071 178.308 176.300 -0.106 0.000 0.978 19 D CA 1.699 55.556 54.000 -0.237 0.000 0.861 19 D CB -0.186 40.140 40.800 -0.789 0.000 1.005 19 D HN 0.359 nan 8.370 nan 0.000 0.450 20 Q N 0.137 119.864 119.800 -0.122 0.000 2.112 20 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 20 Q C 2.292 178.271 176.000 -0.036 0.000 0.987 20 Q CA 1.842 57.603 55.803 -0.069 0.000 0.858 20 Q CB -0.382 28.317 28.738 -0.066 0.000 0.905 20 Q HN 0.379 nan 8.270 nan 0.000 0.420 21 A N 0.254 123.056 122.820 -0.030 0.000 1.978 21 A HA -0.226 4.094 4.320 0.000 0.000 0.220 21 A C 2.207 179.791 177.584 0.000 0.000 1.170 21 A CA 2.017 54.046 52.037 -0.014 0.000 0.636 21 A CB -0.779 18.214 19.000 -0.011 0.000 0.810 21 A HN 0.388 nan 8.150 nan 0.000 0.448 22 T N -1.329 113.232 114.554 0.012 0.000 2.901 22 T HA 0.223 4.573 4.350 0.000 0.000 0.252 22 T C 2.067 176.777 174.700 0.018 0.000 1.035 22 T CA 1.382 63.498 62.100 0.025 0.000 1.142 22 T CB -0.414 68.487 68.868 0.055 0.000 0.869 22 T HN 0.521 nan 8.240 nan 0.000 0.442 23 A N 1.048 123.875 122.820 0.012 0.000 1.986 23 A HA -0.145 4.175 4.320 0.000 0.000 0.220 23 A C 2.071 179.656 177.584 0.001 0.000 1.171 23 A CA 2.305 54.346 52.037 0.007 0.000 0.640 23 A CB -0.764 18.233 19.000 -0.004 0.000 0.811 23 A HN 0.738 nan 8.150 nan 0.000 0.451 24 E N -0.135 120.063 120.200 -0.003 0.000 2.038 24 E HA -0.198 4.152 4.350 0.000 0.000 0.195 24 E C 1.845 178.445 176.600 -0.001 0.000 1.000 24 E CA 1.532 57.930 56.400 -0.005 0.000 0.803 24 E CB -0.245 29.450 29.700 -0.008 0.000 0.750 24 E HN 0.678 nan 8.360 nan 0.000 0.448 25 I N 0.312 120.884 120.570 0.003 0.000 2.069 25 I HA -0.322 3.848 4.170 0.000 0.000 0.237 25 I C 2.373 178.493 176.117 0.005 0.000 1.053 25 I CA 1.226 62.528 61.300 0.004 0.000 1.311 25 I CB -0.424 37.581 38.000 0.007 0.000 1.030 25 I HN 0.102 nan 8.210 nan 0.000 0.398 26 V N 0.521 120.440 119.914 0.008 0.000 2.439 26 V HA -0.335 3.785 4.120 0.000 0.000 0.253 26 V C 2.353 178.451 176.094 0.006 0.000 1.074 26 V CA 2.253 64.558 62.300 0.009 0.000 1.076 26 V CB -0.842 30.989 31.823 0.013 0.000 0.664 26 V HN 0.515 nan 8.190 nan 0.000 0.461 27 E N 0.295 120.497 120.200 0.004 0.000 2.030 27 E HA -0.154 4.197 4.350 0.000 0.000 0.189 27 E C 2.392 178.993 176.600 0.001 0.000 0.974 27 E CA 1.536 57.937 56.400 0.002 0.000 0.807 27 E CB -0.048 29.652 29.700 -0.000 0.000 0.771 27 E HN 0.776 nan 8.360 nan 0.000 0.451 28 T N -1.078 113.476 114.554 -0.000 0.000 2.706 28 T HA 0.092 4.442 4.350 0.000 0.000 0.255 28 T C 2.080 176.780 174.700 0.000 0.000 1.048 28 T CA 0.965 63.064 62.100 -0.001 0.000 1.153 28 T CB -0.617 68.249 68.868 -0.002 0.000 0.865 28 T HN 0.154 nan 8.240 nan 0.000 0.414 29 A N 1.170 123.990 122.820 0.001 0.000 2.186 29 A HA 0.056 4.376 4.320 0.000 0.000 0.219 29 A C 1.411 178.996 177.584 0.002 0.000 1.159 29 A CA 0.986 53.024 52.037 0.001 0.000 0.680 29 A CB -0.434 18.568 19.000 0.002 0.000 0.787 29 A HN 0.459 nan 8.150 nan 0.000 0.467 30 K N 0.033 120.434 120.400 0.003 0.000 2.621 30 K HA 0.382 4.702 4.320 0.000 0.000 0.233 30 K C 0.020 176.622 176.600 0.003 0.000 0.972 30 K CA -0.346 55.943 56.287 0.003 0.000 0.988 30 K CB 0.496 32.998 32.500 0.005 0.000 1.187 30 K HN 0.444 nan 8.250 nan 0.000 0.471 31 R N 0.154 120.655 120.500 0.002 0.000 2.055 31 R HA 0.147 4.487 4.340 0.000 0.000 0.190 31 R C 1.237 177.538 176.300 0.002 0.000 1.443 31 R CA 0.931 57.032 56.100 0.002 0.000 1.188 31 R CB 0.136 30.436 30.300 0.001 0.000 1.068 31 R HN 0.595 nan 8.270 nan 0.000 0.475 32 T N -3.605 110.950 114.554 0.002 0.000 3.154 32 T HA 0.149 4.499 4.350 0.000 0.000 0.258 32 T C 1.838 176.539 174.700 0.002 0.000 0.899 32 T CA 0.327 62.428 62.100 0.002 0.000 0.908 32 T CB 0.080 68.948 68.868 0.001 0.000 1.260 32 T HN 0.236 nan 8.240 nan 0.000 0.521 33 G N 2.522 111.323 108.800 0.001 0.000 2.464 33 G HA2 0.354 4.314 3.960 0.000 0.000 0.214 33 G HA3 0.354 4.314 3.960 0.000 0.000 0.214 33 G C 0.869 175.770 174.900 0.002 0.000 1.218 33 G CA 0.427 45.528 45.100 0.001 0.000 0.794 33 G HN 0.934 nan 8.290 nan 0.000 0.542 34 A N -0.424 122.397 122.820 0.002 0.000 2.498 34 A HA 0.416 4.736 4.320 0.000 0.000 0.239 34 A C 1.147 178.733 177.584 0.003 0.000 1.068 34 A CA 0.443 52.481 52.037 0.002 0.000 0.766 34 A CB 0.675 19.676 19.000 0.003 0.000 1.003 34 A HN 0.482 nan 8.150 nan 0.000 0.497 35 Q N 0.939 120.741 119.800 0.003 0.000 2.107 35 Q HA 0.236 4.576 4.340 0.000 0.000 0.195 35 Q C -0.367 175.636 176.000 0.004 0.000 0.964 35 Q CA 0.966 56.772 55.803 0.004 0.000 0.833 35 Q CB 0.101 28.841 28.738 0.003 0.000 0.910 35 Q HN 0.895 nan 8.270 nan 0.000 0.465 36 V N 1.772 121.689 119.914 0.005 0.000 3.585 36 V HA -0.278 3.842 4.120 0.000 0.000 0.489 36 V C 0.660 176.758 176.094 0.006 0.000 0.682 36 V CA 0.987 63.290 62.300 0.006 0.000 2.013 36 V CB -0.656 31.171 31.823 0.007 0.000 2.442 36 V HN 0.485 nan 8.190 nan 0.000 0.504 37 R N 2.036 122.540 120.500 0.007 0.000 2.189 37 R HA 0.345 4.685 4.340 0.000 0.000 0.218 37 R C 0.890 177.194 176.300 0.007 0.000 1.074 37 R CA 1.159 57.262 56.100 0.006 0.000 0.991 37 R CB 0.343 30.646 30.300 0.006 0.000 0.883 37 R HN 1.670 nan 8.270 nan 0.000 0.457 38 G N 0.224 109.030 108.800 0.009 0.000 2.326 38 G HA2 -0.043 3.917 3.960 0.000 0.000 0.478 38 G HA3 -0.043 3.917 3.960 0.000 0.000 0.478 38 G C -3.142 171.766 174.900 0.013 0.000 1.551 38 G CA -1.087 44.020 45.100 0.011 0.000 0.946 38 G HN -0.086 nan 8.290 nan 0.000 0.671 39 P HA 0.482 nan 4.420 nan 0.000 0.286 39 P C 0.090 177.402 177.300 0.020 0.000 1.321 39 P CA -0.226 62.887 63.100 0.022 0.000 0.790 39 P CB 0.549 32.267 31.700 0.029 0.000 0.897 40 I N 3.916 124.496 120.570 0.017 0.000 2.607 40 I HA 0.454 4.624 4.170 0.000 0.000 0.305 40 I C -1.498 174.627 176.117 0.013 0.000 0.995 40 I CA -3.082 58.226 61.300 0.012 0.000 1.148 40 I CB 2.115 40.120 38.000 0.009 0.000 1.323 40 I HN 0.072 nan 8.210 nan 0.000 0.461 41 P HA 0.117 nan 4.420 nan 0.000 0.216 41 P C 0.319 177.620 177.300 0.002 0.000 1.154 41 P CA 0.372 63.472 63.100 -0.000 0.000 0.857 41 P CB 0.930 32.620 31.700 -0.017 0.000 0.787 42 L N -1.175 120.046 121.223 -0.003 0.000 0.586 42 L HA -0.081 4.259 4.340 0.000 0.000 0.356 42 L C -2.296 174.566 176.870 -0.014 0.000 1.004 42 L CA -0.817 54.021 54.840 -0.004 0.000 1.223 42 L CB -1.529 40.533 42.059 0.005 0.000 0.012 42 L HN 0.130 nan 8.230 nan 0.000 0.092 43 P HA 0.083 nan 4.420 nan 0.000 0.268 43 P C -0.509 176.769 177.300 -0.037 0.000 1.204 43 P CA -0.012 63.071 63.100 -0.029 0.000 0.768 43 P CB 0.631 32.317 31.700 -0.023 0.000 0.842 44 T N 4.117 118.631 114.554 -0.066 0.000 2.897 44 T HA 0.230 4.580 4.350 0.000 0.000 0.294 44 T C 0.614 175.272 174.700 -0.070 0.000 1.004 44 T CA -0.528 61.516 62.100 -0.093 0.000 1.106 44 T CB 0.329 69.081 68.868 -0.192 0.000 0.949 44 T HN 0.200 nan 8.240 nan 0.000 0.520 45 R N 3.024 123.497 120.500 -0.045 0.000 2.296 45 R HA 0.252 4.592 4.340 0.000 0.000 0.327 45 R C -0.422 175.848 176.300 -0.049 0.000 1.137 45 R CA -0.523 55.560 56.100 -0.028 0.000 1.020 45 R CB 0.207 30.515 30.300 0.012 0.000 1.110 45 R HN 0.432 nan 8.270 nan 0.000 0.499 46 K N 1.879 122.234 120.400 -0.076 0.000 2.276 46 K HA 0.164 4.484 4.320 0.000 0.000 0.285 46 K C -0.318 176.199 176.600 -0.138 0.000 1.062 46 K CA -0.057 56.168 56.287 -0.104 0.000 0.918 46 K CB 0.875 33.311 32.500 -0.106 0.000 1.055 46 K HN 0.197 nan 8.250 nan 0.000 0.477 47 E N 3.049 123.136 120.200 -0.188 0.000 2.331 47 E HA 0.159 4.509 4.350 0.000 0.000 0.243 47 E C -0.790 175.369 176.600 -0.735 0.000 0.925 47 E CA -0.669 55.513 56.400 -0.363 0.000 0.760 47 E CB 0.675 30.260 29.700 -0.192 0.000 1.254 47 E HN 0.361 nan 8.360 nan 0.000 0.419 48 R N 1.782 121.850 120.500 -0.720 0.000 2.607 48 R HA 0.684 5.024 4.340 0.000 0.000 0.261 48 R C -0.559 175.112 176.300 -1.048 0.000 1.051 48 R CA -0.578 55.111 56.100 -0.685 0.000 1.110 48 R CB 0.769 30.905 30.300 -0.275 0.000 1.158 48 R HN 0.181 nan 8.270 nan 0.000 0.543 49 F N -1.142 118.825 119.950 0.027 0.000 2.619 49 F HA 0.339 4.866 4.527 0.000 0.000 0.308 49 F C -0.382 175.392 175.800 -0.044 0.000 1.097 49 F CA -0.978 57.034 58.000 0.020 0.000 0.953 49 F CB 2.447 41.491 39.000 0.074 0.000 1.287 49 F HN 0.483 nan 8.300 nan 0.000 0.446 50 T N 0.251 114.875 114.554 0.116 0.000 2.770 50 T HA 0.761 5.111 4.350 0.000 0.000 0.283 50 T C -0.857 173.840 174.700 -0.005 0.000 0.988 50 T CA -0.750 61.340 62.100 -0.015 0.000 0.957 50 T CB 1.316 70.168 68.868 -0.026 0.000 0.930 50 T HN 0.399 nan 8.240 nan 0.000 0.443 51 V N 3.897 123.760 119.914 -0.086 0.000 2.604 51 V HA 0.360 4.480 4.120 0.000 0.000 0.305 51 V C -0.271 175.795 176.094 -0.047 0.000 1.043 51 V CA -1.127 61.156 62.300 -0.029 0.000 0.888 51 V CB 1.788 33.637 31.823 0.043 0.000 0.995 51 V HN 0.767 nan 8.190 nan 0.000 0.429 52 L N 5.174 126.390 121.223 -0.013 0.000 2.500 52 L HA 0.201 4.541 4.340 0.000 0.000 0.272 52 L C 1.203 178.072 176.870 -0.002 0.000 1.149 52 L CA 0.892 55.724 54.840 -0.014 0.000 0.897 52 L CB -0.061 41.995 42.059 -0.005 0.000 1.178 52 L HN 0.541 nan 8.230 nan 0.000 0.473 53 I N 0.549 121.112 120.570 -0.013 0.000 2.072 53 I HA -0.196 3.974 4.170 0.000 0.000 0.235 53 I C 1.449 177.577 176.117 0.019 0.000 1.058 53 I CA 0.804 62.108 61.300 0.007 0.000 1.320 53 I CB -0.261 37.737 38.000 -0.003 0.000 1.047 53 I HN 0.639 nan 8.210 nan 0.000 0.397 54 S N 2.397 118.102 115.700 0.008 0.000 2.558 54 S HA 0.069 4.539 4.470 0.000 0.000 0.288 54 S C -2.034 172.584 174.600 0.030 0.000 1.318 54 S CA -1.145 57.064 58.200 0.016 0.000 1.056 54 S CB 0.220 63.420 63.200 -0.001 0.000 0.853 54 S HN 0.078 nan 8.310 nan 0.000 0.505 55 P HA 0.201 nan 4.420 nan 0.000 0.280 55 P C -0.547 176.855 177.300 0.169 0.000 1.386 55 P CA 0.296 63.447 63.100 0.086 0.000 0.899 55 P CB -0.445 31.299 31.700 0.073 0.000 1.098 56 H N 1.800 120.874 119.070 0.005 0.000 4.280 56 H HA -0.140 4.416 4.556 0.000 0.000 0.273 56 H C -0.453 174.877 175.328 0.003 0.000 0.628 56 H CA 0.493 56.543 56.048 0.004 0.000 0.758 56 H CB -1.345 28.419 29.762 0.004 0.000 1.166 56 H HN 0.455 nan 8.280 nan 0.000 0.310 57 V N 3.466 123.030 119.914 -0.583 0.000 3.681 57 V HA -0.290 3.830 4.120 0.000 0.000 0.525 57 V C 0.391 176.364 176.094 -0.203 0.000 0.682 57 V CA 0.991 63.006 62.300 -0.474 0.000 2.083 57 V CB -0.386 31.066 31.823 -0.619 0.000 2.492 57 V HN 1.898 nan 8.190 nan 0.000 0.515 58 N N -0.061 118.553 118.700 -0.143 0.000 2.681 58 N HA -0.196 4.544 4.740 0.000 0.000 0.259 58 N C 0.858 176.330 175.510 -0.064 0.000 1.066 58 N CA 1.474 54.476 53.050 -0.080 0.000 0.717 58 N CB -0.844 37.608 38.487 -0.059 0.000 0.885 58 N HN 0.991 nan 8.380 nan 0.000 0.547 59 K N -1.081 119.282 120.400 -0.062 0.000 2.113 59 K HA -0.160 4.160 4.320 0.000 0.000 0.208 59 K C 0.716 177.294 176.600 -0.037 0.000 1.047 59 K CA 1.529 57.788 56.287 -0.046 0.000 0.928 59 K CB -0.018 32.458 32.500 -0.040 0.000 0.716 59 K HN 0.038 nan 8.250 nan 0.000 0.446 60 D N 0.940 121.319 120.400 -0.035 0.000 2.379 60 D HA 0.056 4.696 4.640 0.000 0.000 0.243 60 D C 1.076 177.357 176.300 -0.031 0.000 1.088 60 D CA 0.647 54.629 54.000 -0.030 0.000 0.925 60 D CB 0.099 40.883 40.800 -0.027 0.000 0.888 60 D HN 0.461 nan 8.370 nan 0.000 0.529 61 A N 0.236 123.036 122.820 -0.033 0.000 2.889 61 A HA 0.338 4.658 4.320 0.000 0.000 0.200 61 A C 0.619 178.179 177.584 -0.041 0.000 1.799 61 A CA 0.248 52.266 52.037 -0.032 0.000 0.670 61 A CB -0.076 18.907 19.000 -0.028 0.000 1.241 61 A HN 0.194 nan 8.150 nan 0.000 0.479 62 R N -1.711 118.761 120.500 -0.046 0.000 1.052 62 R HA -0.095 4.245 4.340 0.000 0.000 0.427 62 R C -1.458 174.779 176.300 -0.105 0.000 1.365 62 R CA 1.040 57.098 56.100 -0.069 0.000 1.346 62 R CB -0.505 29.758 30.300 -0.062 0.000 3.713 62 R HN 0.793 nan 8.270 nan 0.000 0.503 63 D N 1.356 121.646 120.400 -0.183 0.000 2.934 63 D HA 0.268 4.908 4.640 0.000 0.000 0.230 63 D C -1.305 174.713 176.300 -0.470 0.000 1.204 63 D CA -0.601 53.216 54.000 -0.305 0.000 0.873 63 D CB 1.479 42.063 40.800 -0.359 0.000 1.645 63 D HN 0.368 nan 8.370 nan 0.000 0.502 64 Q N 2.411 121.977 119.800 -0.390 0.000 2.307 64 Q HA 0.480 4.820 4.340 0.000 0.000 0.262 64 Q C -0.758 175.094 176.000 -0.247 0.000 0.961 64 Q CA -0.603 55.025 55.803 -0.292 0.000 0.882 64 Q CB 2.059 30.720 28.738 -0.128 0.000 1.264 64 Q HN 0.416 nan 8.270 nan 0.000 0.446 65 Y N 0.445 120.799 120.300 0.090 0.000 2.675 65 Y HA 0.571 5.121 4.550 0.000 0.000 0.328 65 Y C 0.125 176.086 175.900 0.102 0.000 1.092 65 Y CA -1.134 57.033 58.100 0.113 0.000 1.190 65 Y CB 2.051 40.612 38.460 0.169 0.000 1.350 65 Y HN 0.619 nan 8.280 nan 0.000 0.525 66 E N -0.110 120.261 120.200 0.286 0.000 2.401 66 E HA 0.448 4.798 4.350 0.000 0.000 0.283 66 E C -2.172 174.468 176.600 0.067 0.000 1.053 66 E CA -0.727 55.728 56.400 0.093 0.000 0.842 66 E CB 1.445 31.134 29.700 -0.018 0.000 1.222 66 E HN 0.553 nan 8.360 nan 0.000 0.429 67 I N 2.146 122.721 120.570 0.008 0.000 2.495 67 I HA 0.344 4.514 4.170 0.000 0.000 0.277 67 I C -0.593 175.434 176.117 -0.151 0.000 1.045 67 I CA -0.879 60.342 61.300 -0.132 0.000 1.135 67 I CB 1.300 39.181 38.000 -0.199 0.000 1.241 67 I HN 0.369 nan 8.210 nan 0.000 0.469 68 R N 3.119 123.563 120.500 -0.092 0.000 2.370 68 R HA 0.217 4.557 4.340 0.000 0.000 0.309 68 R C -0.139 176.220 176.300 0.099 0.000 1.059 68 R CA 0.290 56.362 56.100 -0.047 0.000 0.981 68 R CB 0.328 30.602 30.300 -0.044 0.000 0.972 68 R HN 0.378 nan 8.270 nan 0.000 0.437 69 T N 4.720 119.333 114.554 0.098 0.000 3.016 69 T HA 0.168 4.518 4.350 0.000 0.000 0.335 69 T C -0.332 174.487 174.700 0.199 0.000 1.176 69 T CA -0.550 61.735 62.100 0.308 0.000 0.987 69 T CB -0.237 68.791 68.868 0.267 0.000 1.073 69 T HN 0.428 nan 8.240 nan 0.000 0.547 70 H N 3.855 123.022 119.070 0.163 0.000 2.803 70 H HA 0.312 4.868 4.556 0.000 0.000 0.330 70 H C -0.066 175.311 175.328 0.081 0.000 1.057 70 H CA -0.642 55.464 56.048 0.097 0.000 1.458 70 H CB 0.796 30.616 29.762 0.097 0.000 1.470 70 H HN 0.287 nan 8.280 nan 0.000 0.560 71 L N 1.192 122.499 121.223 0.141 0.000 2.309 71 L HA 0.709 5.049 4.340 0.000 0.000 0.261 71 L C -0.322 176.591 176.870 0.072 0.000 1.021 71 L CA -1.300 53.596 54.840 0.093 0.000 0.823 71 L CB 1.295 43.390 42.059 0.060 0.000 1.366 71 L HN 0.485 nan 8.230 nan 0.000 0.423 72 R N 0.705 121.239 120.500 0.057 0.000 2.643 72 R HA 0.506 4.846 4.340 0.000 0.000 0.269 72 R C -0.490 175.830 176.300 0.033 0.000 1.037 72 R CA -0.669 55.459 56.100 0.046 0.000 0.894 72 R CB 2.344 32.680 30.300 0.060 0.000 1.238 72 R HN 0.686 nan 8.270 nan 0.000 0.459 73 L N 1.261 122.500 121.223 0.026 0.000 2.738 73 L HA 0.213 4.553 4.340 0.000 0.000 0.178 73 L C 1.240 178.121 176.870 0.018 0.000 1.281 73 L CA 1.336 56.187 54.840 0.020 0.000 0.864 73 L CB -0.581 41.487 42.059 0.015 0.000 1.224 73 L HN 0.534 nan 8.230 nan 0.000 0.520 74 V N -0.095 119.830 119.914 0.017 0.000 0.648 74 V HA -0.372 3.748 4.120 0.000 0.000 0.092 74 V C 0.247 176.349 176.094 0.012 0.000 1.340 74 V CA 1.882 64.192 62.300 0.016 0.000 3.233 74 V CB -1.651 30.183 31.823 0.018 0.000 0.475 74 V HN 1.012 nan 8.190 nan 0.000 0.473 75 D N 0.851 121.258 120.400 0.011 0.000 10.791 75 D HA -0.190 4.450 4.640 0.000 0.000 0.339 75 D C -0.470 175.834 176.300 0.007 0.000 3.085 75 D CA 0.890 54.895 54.000 0.009 0.000 2.681 75 D CB -0.275 40.529 40.800 0.008 0.000 1.164 75 D HN 1.560 nan 8.370 nan 0.000 0.922 76 I N -0.146 120.428 120.570 0.006 0.000 2.441 76 I HA 0.366 4.536 4.170 0.000 0.000 0.287 76 I C 1.354 177.474 176.117 0.005 0.000 1.049 76 I CA -1.000 60.303 61.300 0.005 0.000 1.381 76 I CB 1.436 39.439 38.000 0.004 0.000 1.409 76 I HN 0.306 nan 8.210 nan 0.000 0.523 77 V N 1.526 121.443 119.914 0.004 0.000 2.966 77 V HA 0.493 4.613 4.120 0.000 0.000 0.378 77 V C -0.145 175.951 176.094 0.003 0.000 1.279 77 V CA 0.039 62.342 62.300 0.004 0.000 1.439 77 V CB -1.136 30.689 31.823 0.004 0.000 1.451 77 V HN 0.893 nan 8.190 nan 0.000 0.570 78 E N 2.477 122.678 120.200 0.003 0.000 2.565 78 E HA 0.334 4.684 4.350 0.000 0.000 0.343 78 E C -3.149 173.453 176.600 0.002 0.000 0.968 78 E CA -1.330 55.071 56.400 0.002 0.000 0.773 78 E CB 2.029 31.730 29.700 0.002 0.000 1.513 78 E HN 0.297 nan 8.360 nan 0.000 0.384 79 P HA 0.169 nan 4.420 nan 0.000 0.252 79 P C -0.260 177.041 177.300 0.001 0.000 1.727 79 P CA -0.076 63.025 63.100 0.002 0.000 1.134 79 P CB 0.620 32.321 31.700 0.002 0.000 1.876 80 T N 1.295 115.850 114.554 0.001 0.000 3.405 80 T HA 0.206 4.556 4.350 0.000 0.000 0.282 80 T C 1.248 175.949 174.700 0.001 0.000 1.198 80 T CA -0.082 62.018 62.100 0.001 0.000 0.959 80 T CB 0.527 69.396 68.868 0.001 0.000 2.368 80 T HN 0.330 nan 8.240 nan 0.000 0.519 81 E N -0.253 119.947 120.200 0.000 0.000 2.756 81 E HA 0.135 4.485 4.350 0.000 0.000 0.218 81 E C 1.698 178.298 176.600 -0.000 0.000 1.042 81 E CA -0.041 56.359 56.400 0.000 0.000 1.713 81 E CB -0.327 29.373 29.700 0.000 0.000 2.443 81 E HN 0.382 nan 8.360 nan 0.000 1.080 82 K N 1.760 122.160 120.400 0.000 0.000 2.155 82 K HA -0.022 4.298 4.320 0.000 0.000 0.203 82 K C 1.791 178.391 176.600 -0.000 0.000 1.052 82 K CA 2.021 58.308 56.287 -0.000 0.000 0.948 82 K CB 0.102 32.602 32.500 0.000 0.000 0.728 82 K HN 0.229 nan 8.250 nan 0.000 0.448 83 T N -1.930 112.624 114.554 0.000 0.000 3.023 83 T HA 0.009 4.359 4.350 0.000 0.000 0.249 83 T C 1.624 176.324 174.700 0.000 0.000 1.050 83 T CA 0.405 62.505 62.100 0.000 0.000 1.088 83 T CB 0.179 69.047 68.868 0.001 0.000 0.946 83 T HN 0.091 nan 8.240 nan 0.000 0.480 84 V N -0.918 118.997 119.914 0.000 0.000 3.630 84 V HA 0.279 4.399 4.120 0.000 0.000 0.273 84 V C 0.316 176.410 176.094 -0.000 0.000 1.248 84 V CA 0.568 62.868 62.300 0.000 0.000 1.170 84 V CB -0.597 31.226 31.823 0.001 0.000 0.899 84 V HN 0.202 nan 8.190 nan 0.000 0.457 85 D N 0.881 121.281 120.400 -0.000 0.000 2.696 85 D HA 0.544 5.184 4.640 0.000 0.000 0.269 85 D C 1.045 177.344 176.300 -0.001 0.000 1.319 85 D CA 0.760 54.760 54.000 -0.001 0.000 0.826 85 D CB 1.459 42.258 40.800 -0.001 0.000 1.086 85 D HN 0.582 nan 8.370 nan 0.000 0.481 86 A N 0.337 123.156 122.820 -0.001 0.000 2.635 86 A HA 0.121 4.441 4.320 0.000 0.000 0.279 86 A C 1.288 178.871 177.584 -0.002 0.000 1.122 86 A CA -0.207 51.829 52.037 -0.002 0.000 0.965 86 A CB 0.340 19.339 19.000 -0.001 0.000 1.221 86 A HN 0.202 nan 8.150 nan 0.000 0.566 87 L N -0.825 120.396 121.223 -0.002 0.000 2.316 87 L HA 0.095 4.435 4.340 0.000 0.000 0.207 87 L C 1.791 178.659 176.870 -0.004 0.000 1.070 87 L CA 1.605 56.444 54.840 -0.002 0.000 0.820 87 L CB -0.584 41.474 42.059 -0.001 0.000 0.992 87 L HN 0.445 nan 8.230 nan 0.000 0.466 88 M N -0.101 119.497 119.600 -0.004 0.000 2.346 88 M HA -0.131 4.349 4.480 0.000 0.000 0.263 88 M C 1.578 177.875 176.300 -0.005 0.000 1.064 88 M CA 1.185 56.482 55.300 -0.004 0.000 1.083 88 M CB -1.061 31.537 32.600 -0.004 0.000 1.399 88 M HN -0.038 nan 8.290 nan 0.000 0.435 89 R N 0.827 121.324 120.500 -0.005 0.000 2.386 89 R HA 0.282 4.622 4.340 0.000 0.000 0.216 89 R C -1.012 175.285 176.300 -0.006 0.000 1.119 89 R CA 0.368 56.465 56.100 -0.005 0.000 1.158 89 R CB -0.776 29.521 30.300 -0.004 0.000 1.057 89 R HN 0.354 nan 8.270 nan 0.000 0.489 90 L N 0.470 121.689 121.223 -0.007 0.000 2.555 90 L HA 0.314 4.654 4.340 0.000 0.000 0.264 90 L C -0.775 176.089 176.870 -0.010 0.000 0.972 90 L CA -0.523 54.312 54.840 -0.008 0.000 0.876 90 L CB 2.064 44.118 42.059 -0.008 0.000 1.216 90 L HN 0.055 nan 8.230 nan 0.000 0.415 91 D N 1.393 121.786 120.400 -0.012 0.000 2.651 91 D HA 0.122 4.762 4.640 0.000 0.000 0.280 91 D C 0.465 176.755 176.300 -0.016 0.000 1.496 91 D CA -0.238 53.754 54.000 -0.014 0.000 0.792 91 D CB 0.480 41.272 40.800 -0.012 0.000 1.144 91 D HN 0.070 nan 8.370 nan 0.000 0.470 92 L N 1.419 122.632 121.223 -0.016 0.000 2.584 92 L HA 0.582 4.922 4.340 0.000 0.000 0.153 92 L C 1.095 177.951 176.870 -0.023 0.000 1.336 92 L CA 0.302 55.131 54.840 -0.018 0.000 2.295 92 L CB -1.844 40.204 42.059 -0.017 0.000 2.581 92 L HN 0.313 nan 8.230 nan 0.000 0.640 93 A N -0.828 121.978 122.820 -0.024 0.000 1.478 93 A HA 0.010 4.330 4.320 0.000 0.000 0.209 93 A C 0.890 178.454 177.584 -0.034 0.000 1.187 93 A CA 0.452 52.471 52.037 -0.030 0.000 0.583 93 A CB -1.563 17.418 19.000 -0.032 0.000 1.272 93 A HN 1.145 nan 8.150 nan 0.000 0.177 94 A N 2.530 125.331 122.820 -0.032 0.000 2.258 94 A HA 0.506 4.826 4.320 0.000 0.000 0.206 94 A C 1.633 179.187 177.584 -0.050 0.000 1.222 94 A CA 1.233 53.250 52.037 -0.034 0.000 0.822 94 A CB -0.586 18.400 19.000 -0.023 0.000 0.804 94 A HN 2.770 nan 8.150 nan 0.000 0.483 95 G N -1.018 107.742 108.800 -0.066 0.000 3.561 95 G HA2 0.413 4.373 3.960 0.000 0.000 0.248 95 G HA3 0.413 4.373 3.960 0.000 0.000 0.248 95 G C -0.979 173.847 174.900 -0.123 0.000 3.909 95 G CA -0.125 44.907 45.100 -0.114 0.000 0.463 95 G HN 0.523 nan 8.290 nan 0.000 0.270 96 V N 1.226 121.079 119.914 -0.101 0.000 2.763 96 V HA 0.195 4.315 4.120 0.000 0.000 0.257 96 V C -0.247 175.808 176.094 -0.066 0.000 0.906 96 V CA -0.958 61.296 62.300 -0.077 0.000 0.894 96 V CB 1.190 32.988 31.823 -0.042 0.000 1.052 96 V HN 0.646 nan 8.190 nan 0.000 0.491 97 D N 3.089 123.438 120.400 -0.086 0.000 2.581 97 D HA 0.100 4.740 4.640 0.000 0.000 0.238 97 D C 0.251 176.533 176.300 -0.030 0.000 1.145 97 D CA 0.712 54.676 54.000 -0.060 0.000 0.866 97 D CB 1.092 41.854 40.800 -0.062 0.000 1.151 97 D HN 0.484 nan 8.370 nan 0.000 0.500 98 V N 2.389 122.289 119.914 -0.023 0.000 2.266 98 V HA 0.293 4.413 4.120 0.000 0.000 0.266 98 V C -0.030 176.059 176.094 -0.008 0.000 1.036 98 V CA -0.998 61.295 62.300 -0.012 0.000 0.828 98 V CB 0.694 32.511 31.823 -0.011 0.000 1.081 98 V HN 0.499 nan 8.190 nan 0.000 0.449 99 Q N 4.276 124.073 119.800 -0.004 0.000 2.381 99 Q HA 0.371 4.711 4.340 0.000 0.000 0.243 99 Q C 0.429 176.429 176.000 0.001 0.000 1.154 99 Q CA -0.289 55.514 55.803 -0.001 0.000 0.899 99 Q CB 0.569 29.308 28.738 0.002 0.000 1.396 99 Q HN 0.996 nan 8.270 nan 0.000 0.485 100 I N 0.749 121.319 120.570 -0.001 0.000 2.571 100 I HA 0.277 4.447 4.170 0.000 0.000 0.282 100 I C 0.079 176.196 176.117 0.001 0.000 1.085 100 I CA -0.476 60.824 61.300 0.000 0.000 1.677 100 I CB 0.165 38.164 38.000 -0.001 0.000 1.460 100 I HN 0.227 nan 8.210 nan 0.000 0.693 101 S N 2.831 118.533 115.700 0.002 0.000 2.672 101 S HA 0.712 5.182 4.470 0.000 0.000 0.276 101 S C -0.260 174.342 174.600 0.003 0.000 1.207 101 S CA -0.463 57.738 58.200 0.003 0.000 1.002 101 S CB 1.574 64.776 63.200 0.003 0.000 0.998 101 S HN 0.539 nan 8.310 nan 0.000 0.542 102 L N 0.000 121.225 121.223 0.003 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.842 54.840 0.003 0.000 0.813 102 L CB 0.000 42.060 42.059 0.002 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502