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 3ggt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VVVKVGGQLM EALLDTGADD TIFEEMSLPG RWTPKMIGGI DATA SEQUENCE GGFLNVRQYD QVPIEICGHK VVSTVLIGPT PLNVIGRNVM 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 0.000 177.319 177.300 0.032 0.000 1.155 1 P CA 0.000 63.124 63.100 0.041 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 Q N 0.295 120.116 119.800 0.035 0.000 2.288 2 Q HA 0.615 4.954 4.340 -0.002 0.000 0.254 2 Q C -0.736 175.289 176.000 0.042 0.000 0.932 2 Q CA -0.391 55.435 55.803 0.038 0.000 0.902 2 Q CB 0.490 29.254 28.738 0.043 0.000 1.203 2 Q HN 0.318 nan 8.270 nan 0.000 0.415 3 I N 3.372 123.966 120.570 0.040 0.000 2.447 3 I HA 0.246 4.415 4.170 -0.002 0.000 0.287 3 I C 0.271 176.420 176.117 0.053 0.000 1.023 3 I CA -0.819 60.508 61.300 0.044 0.000 1.083 3 I CB 1.892 39.908 38.000 0.027 0.000 1.245 3 I HN 0.686 nan 8.210 nan 0.000 0.434 4 T N 3.256 117.864 114.554 0.090 0.000 2.788 4 T HA 0.457 4.806 4.350 -0.002 0.000 0.287 4 T C 0.434 175.157 174.700 0.039 0.000 1.007 4 T CA -0.443 61.724 62.100 0.111 0.000 1.005 4 T CB 1.156 70.207 68.868 0.306 0.000 1.012 4 T HN 0.502 nan 8.240 nan 0.000 0.530 5 L N -0.254 120.906 121.223 -0.105 0.000 3.066 5 L HA 0.334 4.673 4.340 -0.002 0.000 0.265 5 L C 1.041 177.762 176.870 -0.247 0.000 1.232 5 L CA -0.572 54.165 54.840 -0.172 0.000 1.031 5 L CB -0.175 41.753 42.059 -0.219 0.000 1.379 5 L HN 0.752 nan 8.230 nan 0.000 0.563 6 W N 0.193 121.488 121.300 -0.010 0.000 2.402 6 W HA -0.050 4.608 4.660 -0.003 0.000 0.286 6 W C 1.343 177.856 176.519 -0.010 0.000 1.221 6 W CA 0.414 57.753 57.345 -0.010 0.000 1.257 6 W CB 0.122 29.578 29.460 -0.006 0.000 1.120 6 W HN 0.145 nan 8.180 nan 0.000 0.551 7 Q N -0.116 119.784 119.800 0.167 0.000 2.359 7 Q HA 0.350 4.689 4.340 -0.002 0.000 0.275 7 Q C -0.141 175.879 176.000 0.034 0.000 1.082 7 Q CA -1.113 54.743 55.803 0.090 0.000 0.849 7 Q CB 1.148 29.939 28.738 0.089 0.000 1.377 7 Q HN 0.003 nan 8.270 nan 0.000 0.452 8 R N 2.014 122.524 120.500 0.017 0.000 2.538 8 R HA 0.073 4.412 4.340 -0.002 0.000 0.282 8 R C -1.794 174.508 176.300 0.003 0.000 1.009 8 R CA -0.865 55.234 56.100 -0.002 0.000 1.063 8 R CB -0.145 30.152 30.300 -0.005 0.000 0.945 8 R HN 0.240 nan 8.270 nan 0.000 0.414 9 P HA 0.078 nan 4.420 nan 0.000 0.231 9 P C -0.678 176.620 177.300 -0.004 0.000 1.811 9 P CA 0.145 63.243 63.100 -0.003 0.000 1.051 9 P CB 0.113 31.806 31.700 -0.013 0.000 1.951 10 L N 2.601 123.826 121.223 0.004 0.000 2.350 10 L HA 0.447 4.786 4.340 -0.002 0.000 0.275 10 L C 0.875 177.754 176.870 0.015 0.000 1.099 10 L CA -0.791 54.053 54.840 0.006 0.000 0.808 10 L CB 1.453 43.518 42.059 0.010 0.000 1.149 10 L HN 0.107 nan 8.230 nan 0.000 0.442 11 V N 0.873 120.799 119.914 0.020 0.000 3.001 11 V HA 0.580 4.699 4.120 -0.002 0.000 0.314 11 V C -0.258 175.863 176.094 0.045 0.000 1.099 11 V CA -0.902 61.416 62.300 0.030 0.000 0.989 11 V CB 1.974 33.812 31.823 0.026 0.000 1.040 11 V HN 0.348 nan 8.190 nan 0.000 0.434 12 V N 3.277 123.218 119.914 0.045 0.000 2.461 12 V HA 0.562 4.681 4.120 -0.002 0.000 0.275 12 V C 0.379 176.509 176.094 0.060 0.000 1.047 12 V CA 0.199 62.528 62.300 0.049 0.000 0.955 12 V CB 1.037 32.882 31.823 0.036 0.000 0.988 12 V HN 1.126 nan 8.190 nan 0.000 0.471 13 V N 2.542 122.501 119.914 0.075 0.000 2.864 13 V HA 0.712 4.831 4.120 -0.002 0.000 0.314 13 V C -0.563 175.540 176.094 0.015 0.000 1.073 13 V CA -1.056 61.286 62.300 0.070 0.000 0.956 13 V CB 1.878 33.788 31.823 0.145 0.000 1.023 13 V HN 0.839 nan 8.190 nan 0.000 0.435 14 K N 2.598 122.992 120.400 -0.010 0.000 2.274 14 K HA 0.811 5.129 4.320 -0.002 0.000 0.262 14 K C -1.683 174.857 176.600 -0.100 0.000 0.961 14 K CA -0.619 55.638 56.287 -0.051 0.000 0.833 14 K CB 1.857 34.340 32.500 -0.029 0.000 1.102 14 K HN 1.039 nan 8.250 nan 0.000 0.436 15 V N 2.689 122.500 119.914 -0.173 0.000 2.882 15 V HA 0.512 4.631 4.120 -0.002 0.000 0.295 15 V C -1.026 174.917 176.094 -0.252 0.000 1.273 15 V CA -0.388 61.764 62.300 -0.245 0.000 0.949 15 V CB 1.791 33.340 31.823 -0.455 0.000 1.071 15 V HN 0.878 nan 8.190 nan 0.000 0.432 16 G N 3.270 111.948 108.800 -0.205 0.000 2.457 16 G HA2 0.581 4.540 3.960 -0.002 0.000 0.316 16 G HA3 0.581 4.540 3.960 -0.002 0.000 0.316 16 G C 1.041 175.877 174.900 -0.107 0.000 1.030 16 G CA 0.236 45.255 45.100 -0.134 0.000 1.073 16 G HN 2.286 nan 8.290 nan 0.000 0.430 17 G N 1.916 110.665 108.800 -0.085 0.000 2.254 17 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.225 17 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.225 17 G C 0.375 175.234 174.900 -0.068 0.000 1.003 17 G CA 0.209 45.270 45.100 -0.066 0.000 0.622 17 G HN 0.782 nan 8.290 nan 0.000 0.507 18 Q N -0.110 119.634 119.800 -0.093 0.000 2.257 18 Q HA 0.760 5.098 4.340 -0.002 0.000 0.262 18 Q C -0.176 175.775 176.000 -0.082 0.000 0.997 18 Q CA -0.764 54.988 55.803 -0.085 0.000 0.873 18 Q CB 1.953 30.628 28.738 -0.104 0.000 1.312 18 Q HN 0.359 nan 8.270 nan 0.000 0.450 19 L N 1.965 123.157 121.223 -0.052 0.000 2.295 19 L HA 0.576 4.915 4.340 -0.002 0.000 0.285 19 L C -0.527 176.334 176.870 -0.016 0.000 1.035 19 L CA -0.544 54.277 54.840 -0.031 0.000 0.806 19 L CB 0.744 42.795 42.059 -0.014 0.000 1.214 19 L HN 0.434 nan 8.230 nan 0.000 0.426 20 M N 1.786 121.392 119.600 0.010 0.000 2.631 20 M HA 0.475 4.954 4.480 -0.002 0.000 0.288 20 M C -0.842 175.513 176.300 0.091 0.000 1.260 20 M CA -0.623 54.715 55.300 0.063 0.000 0.842 20 M CB 2.421 35.097 32.600 0.126 0.000 1.743 20 M HN 0.483 nan 8.290 nan 0.000 0.461 21 E N 0.623 120.881 120.200 0.096 0.000 2.191 21 E HA 0.824 5.173 4.350 -0.002 0.000 0.274 21 E C -1.021 175.635 176.600 0.093 0.000 0.948 21 E CA -0.680 55.769 56.400 0.081 0.000 0.802 21 E CB 2.442 32.170 29.700 0.046 0.000 1.137 21 E HN 0.715 nan 8.360 nan 0.000 0.397 22 A N 2.162 125.020 122.820 0.064 0.000 2.556 22 A HA 0.531 4.850 4.320 -0.002 0.000 0.294 22 A C -1.724 175.841 177.584 -0.032 0.000 1.091 22 A CA -0.721 51.311 52.037 -0.008 0.000 0.704 22 A CB 1.182 20.162 19.000 -0.035 0.000 1.300 22 A HN 0.467 nan 8.150 nan 0.000 0.406 23 L N 1.357 122.534 121.223 -0.076 0.000 2.265 23 L HA 0.492 4.831 4.340 -0.002 0.000 0.288 23 L C -0.561 176.270 176.870 -0.066 0.000 1.058 23 L CA -0.211 54.593 54.840 -0.061 0.000 0.809 23 L CB 0.525 42.544 42.059 -0.067 0.000 1.179 23 L HN 0.587 nan 8.230 nan 0.000 0.429 24 L N 5.277 126.474 121.223 -0.043 0.000 2.530 24 L HA 0.183 4.522 4.340 -0.002 0.000 0.273 24 L C -0.322 176.521 176.870 -0.045 0.000 1.141 24 L CA 0.220 55.036 54.840 -0.041 0.000 0.905 24 L CB 0.013 42.054 42.059 -0.029 0.000 1.202 24 L HN 0.598 nan 8.230 nan 0.000 0.473 25 D N 1.924 122.294 120.400 -0.050 0.000 2.420 25 D HA 0.099 4.738 4.640 -0.002 0.000 0.255 25 D C 1.144 177.419 176.300 -0.040 0.000 1.185 25 D CA -0.372 53.598 54.000 -0.051 0.000 0.904 25 D CB 1.354 42.115 40.800 -0.064 0.000 1.102 25 D HN 0.553 nan 8.370 nan 0.000 0.534 26 T N -0.393 114.140 114.554 -0.034 0.000 3.035 26 T HA 0.021 4.370 4.350 -0.002 0.000 0.268 26 T C 1.706 176.392 174.700 -0.023 0.000 1.109 26 T CA 0.716 62.801 62.100 -0.025 0.000 1.119 26 T CB 0.054 68.910 68.868 -0.020 0.000 0.900 26 T HN 0.287 nan 8.240 nan 0.000 0.503 27 G N 0.649 109.431 108.800 -0.029 0.000 2.920 27 G HA2 0.496 4.455 3.960 -0.002 0.000 0.208 27 G HA3 0.496 4.455 3.960 -0.002 0.000 0.208 27 G C 0.379 175.265 174.900 -0.023 0.000 1.159 27 G CA 0.016 45.101 45.100 -0.026 0.000 0.784 27 G HN 0.824 nan 8.290 nan 0.000 0.535 28 A N 0.285 123.089 122.820 -0.027 0.000 2.303 28 A HA 0.547 4.865 4.320 -0.002 0.000 0.320 28 A C 0.589 178.163 177.584 -0.016 0.000 1.192 28 A CA -0.535 51.487 52.037 -0.025 0.000 0.821 28 A CB 0.999 19.974 19.000 -0.042 0.000 1.188 28 A HN 0.041 nan 8.150 nan 0.000 0.492 29 D N 0.895 121.290 120.400 -0.007 0.000 2.183 29 D HA -0.029 4.610 4.640 -0.002 0.000 0.203 29 D C -0.058 176.244 176.300 0.004 0.000 0.969 29 D CA 1.473 55.473 54.000 0.000 0.000 0.842 29 D CB 0.292 41.095 40.800 0.005 0.000 0.957 29 D HN 0.603 nan 8.370 nan 0.000 0.484 30 D N -0.644 119.757 120.400 0.001 0.000 2.450 30 D HA 0.292 4.931 4.640 -0.002 0.000 0.238 30 D C -0.394 175.901 176.300 -0.008 0.000 1.020 30 D CA -0.337 53.669 54.000 0.011 0.000 1.010 30 D CB 1.677 42.490 40.800 0.022 0.000 1.342 30 D HN -0.293 nan 8.370 nan 0.000 0.530 31 T N 0.988 115.549 114.554 0.011 0.000 2.758 31 T HA 0.571 4.919 4.350 -0.002 0.000 0.285 31 T C -0.145 174.542 174.700 -0.021 0.000 0.981 31 T CA -0.426 61.660 62.100 -0.025 0.000 0.965 31 T CB 0.500 69.404 68.868 0.060 0.000 0.927 31 T HN 0.234 nan 8.240 nan 0.000 0.448 32 I N 3.565 124.034 120.570 -0.169 0.000 2.533 32 I HA 0.650 4.819 4.170 -0.002 0.000 0.290 32 I C -1.669 174.252 176.117 -0.327 0.000 1.056 32 I CA -1.068 60.166 61.300 -0.111 0.000 1.057 32 I CB 1.116 39.088 38.000 -0.047 0.000 1.240 32 I HN 0.503 nan 8.210 nan 0.000 0.423 33 F N 4.740 124.689 119.950 -0.001 0.000 2.538 33 F HA 0.469 4.995 4.527 -0.002 0.000 0.325 33 F C 0.519 176.306 175.800 -0.020 0.000 1.066 33 F CA -0.619 57.371 58.000 -0.015 0.000 0.946 33 F CB 1.385 40.368 39.000 -0.029 0.000 1.199 33 F HN 0.406 nan 8.300 nan 0.000 0.473 34 E N 0.271 120.568 120.200 0.162 0.000 2.461 34 E HA -0.094 4.255 4.350 -0.002 0.000 0.263 34 E C -0.419 176.220 176.600 0.066 0.000 1.143 34 E CA -0.019 56.432 56.400 0.084 0.000 0.994 34 E CB 0.303 30.042 29.700 0.065 0.000 0.973 34 E HN 0.396 nan 8.360 nan 0.000 0.457 35 E N 1.905 122.117 120.200 0.021 0.000 2.606 35 E HA -0.057 4.291 4.350 -0.002 0.000 0.248 35 E C -0.667 175.918 176.600 -0.024 0.000 1.005 35 E CA 0.826 57.220 56.400 -0.010 0.000 0.946 35 E CB -0.069 29.618 29.700 -0.022 0.000 0.928 35 E HN 0.361 nan 8.360 nan 0.000 0.494 36 M N 1.354 120.920 119.600 -0.058 0.000 2.622 36 M HA 0.436 4.915 4.480 -0.002 0.000 0.276 36 M C -0.736 175.484 176.300 -0.133 0.000 1.265 36 M CA -1.003 54.243 55.300 -0.091 0.000 0.850 36 M CB 1.821 34.353 32.600 -0.115 0.000 1.720 36 M HN 0.207 nan 8.290 nan 0.000 0.465 37 S N 1.775 117.399 115.700 -0.127 0.000 2.681 37 S HA 0.532 5.001 4.470 -0.002 0.000 0.313 37 S C -0.502 173.980 174.600 -0.196 0.000 1.137 37 S CA -0.752 57.373 58.200 -0.126 0.000 1.045 37 S CB -0.661 62.497 63.200 -0.070 0.000 1.208 37 S HN 0.637 nan 8.310 nan 0.000 0.523 38 L N 4.509 125.518 121.223 -0.356 0.000 2.349 38 L HA 0.461 4.800 4.340 -0.002 0.000 0.275 38 L C -1.704 175.032 176.870 -0.224 0.000 1.115 38 L CA -1.948 52.598 54.840 -0.490 0.000 0.820 38 L CB 0.710 42.100 42.059 -1.113 0.000 1.135 38 L HN 0.446 nan 8.230 nan 0.000 0.445 39 P HA 0.402 nan 4.420 nan 0.000 0.277 39 P C 0.064 177.490 177.300 0.209 0.000 1.240 39 P CA 0.146 63.285 63.100 0.065 0.000 0.798 39 P CB 1.526 33.243 31.700 0.029 0.000 0.979 40 G N 1.019 109.956 108.800 0.229 0.000 2.545 40 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.216 40 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.216 40 G C -0.560 174.520 174.900 0.299 0.000 1.314 40 G CA -0.441 44.795 45.100 0.227 0.000 0.906 40 G HN 0.936 nan 8.290 nan 0.000 0.563 41 R N 0.619 121.219 120.500 0.167 0.000 2.490 41 R HA 0.586 4.925 4.340 -0.002 0.000 0.278 41 R C -0.098 176.191 176.300 -0.018 0.000 1.069 41 R CA 0.200 56.313 56.100 0.021 0.000 1.080 41 R CB 0.692 30.949 30.300 -0.072 0.000 1.030 41 R HN 1.377 nan 8.270 nan 0.000 0.491 42 W N 0.460 121.585 121.300 -0.292 0.000 3.083 42 W HA 0.499 5.159 4.660 -0.002 0.000 0.333 42 W C -1.703 174.657 176.519 -0.265 0.000 1.217 42 W CA -0.989 56.050 57.345 -0.510 0.000 1.170 42 W CB 0.698 29.573 29.460 -0.974 0.000 1.437 42 W HN 0.401 nan 8.180 nan 0.000 0.557 43 T N 2.947 117.502 114.554 0.001 0.000 2.829 43 T HA 0.429 4.777 4.350 -0.002 0.000 0.280 43 T C -2.610 172.215 174.700 0.208 0.000 0.999 43 T CA -1.300 60.782 62.100 -0.030 0.000 0.983 43 T CB 1.920 70.765 68.868 -0.040 0.000 0.968 43 T HN -0.027 nan 8.240 nan 0.000 0.446 44 P HA 0.358 nan 4.420 nan 0.000 0.271 44 P C -0.792 176.586 177.300 0.130 0.000 1.216 44 P CA -0.348 62.907 63.100 0.257 0.000 0.771 44 P CB 0.489 32.307 31.700 0.197 0.000 0.864 45 K N 2.898 123.370 120.400 0.119 0.000 2.501 45 K HA 0.616 4.935 4.320 -0.002 0.000 0.252 45 K C -1.358 175.281 176.600 0.065 0.000 0.934 45 K CA -0.684 55.647 56.287 0.074 0.000 0.797 45 K CB 1.577 34.120 32.500 0.071 0.000 1.270 45 K HN 0.324 nan 8.250 nan 0.000 0.431 46 M N 5.741 125.367 119.600 0.043 0.000 2.404 46 M HA 0.563 5.042 4.480 -0.002 0.000 0.338 46 M C -1.028 175.295 176.300 0.038 0.000 1.150 46 M CA -0.783 54.542 55.300 0.041 0.000 1.016 46 M CB 1.222 33.822 32.600 -0.000 0.000 1.672 46 M HN 0.670 nan 8.290 nan 0.000 0.448 47 I N 0.120 120.729 120.570 0.064 0.000 2.865 47 I HA 1.019 5.188 4.170 -0.002 0.000 0.302 47 I C -0.754 175.426 176.117 0.104 0.000 1.140 47 I CA -0.826 60.510 61.300 0.060 0.000 1.021 47 I CB 2.386 40.415 38.000 0.049 0.000 1.233 47 I HN 0.673 nan 8.210 nan 0.000 0.427 48 G N 1.509 110.363 108.800 0.090 0.000 2.638 48 G HA2 0.769 4.728 3.960 -0.002 0.000 0.302 48 G HA3 0.769 4.728 3.960 -0.002 0.000 0.302 48 G C -0.915 174.033 174.900 0.080 0.000 1.365 48 G CA -0.454 44.727 45.100 0.136 0.000 0.987 48 G HN 1.123 nan 8.290 nan 0.000 0.495 49 G N -0.240 108.603 108.800 0.072 0.000 3.085 49 G HA2 0.518 4.477 3.960 -0.002 0.000 0.264 49 G HA3 0.518 4.477 3.960 -0.002 0.000 0.264 49 G C -0.604 174.313 174.900 0.028 0.000 1.206 49 G CA -0.975 44.146 45.100 0.036 0.000 0.809 49 G HN 0.715 nan 8.290 nan 0.000 0.592 50 I N 1.741 122.314 120.570 0.006 0.000 2.668 50 I HA 0.263 4.432 4.170 -0.002 0.000 0.285 50 I C 1.503 177.609 176.117 -0.018 0.000 1.168 50 I CA 2.009 63.306 61.300 -0.005 0.000 1.424 50 I CB 0.624 38.616 38.000 -0.013 0.000 1.377 50 I HN 1.085 nan 8.210 nan 0.000 0.560 51 G N 3.732 112.518 108.800 -0.024 0.000 2.143 51 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.249 51 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.249 51 G C 0.479 175.321 174.900 -0.096 0.000 0.981 51 G CA -0.015 45.054 45.100 -0.051 0.000 0.665 51 G HN 1.510 nan 8.290 nan 0.000 0.528 52 G N -1.230 107.528 108.800 -0.071 0.000 2.337 52 G HA2 0.526 4.485 3.960 -0.002 0.000 0.197 52 G HA3 0.526 4.485 3.960 -0.002 0.000 0.197 52 G C -0.308 174.563 174.900 -0.049 0.000 1.238 52 G CA -0.027 44.970 45.100 -0.172 0.000 1.119 52 G HN 1.851 nan 8.290 nan 0.000 0.514 53 F N -0.991 118.957 119.950 -0.003 0.000 2.613 53 F HA 0.896 5.422 4.527 -0.001 0.000 0.310 53 F C -0.502 175.298 175.800 0.000 0.000 1.085 53 F CA -1.466 56.533 58.000 -0.001 0.000 0.945 53 F CB 1.473 40.474 39.000 0.002 0.000 1.298 53 F HN 0.524 nan 8.300 nan 0.000 0.455 54 L N 1.428 122.783 121.223 0.220 0.000 2.333 54 L HA 0.513 4.852 4.340 -0.002 0.000 0.263 54 L C -0.711 176.243 176.870 0.140 0.000 1.014 54 L CA -1.010 53.910 54.840 0.133 0.000 0.820 54 L CB 1.910 44.005 42.059 0.060 0.000 1.352 54 L HN 0.616 nan 8.230 nan 0.000 0.421 55 N N 1.292 120.054 118.700 0.103 0.000 2.422 55 N HA 0.478 5.217 4.740 -0.002 0.000 0.266 55 N C -0.906 174.633 175.510 0.047 0.000 1.007 55 N CA -0.181 52.918 53.050 0.081 0.000 0.941 55 N CB 2.510 41.045 38.487 0.080 0.000 1.115 55 N HN 0.436 nan 8.380 nan 0.000 0.492 56 V N 0.609 120.554 119.914 0.052 0.000 3.046 56 V HA 0.644 4.763 4.120 -0.002 0.000 0.316 56 V C -0.434 175.678 176.094 0.030 0.000 1.104 56 V CA -1.125 61.194 62.300 0.032 0.000 1.006 56 V CB 2.242 34.097 31.823 0.053 0.000 1.058 56 V HN 0.500 nan 8.190 nan 0.000 0.440 57 R N 2.001 122.489 120.500 -0.020 0.000 2.387 57 R HA 0.493 4.832 4.340 -0.002 0.000 0.314 57 R C -0.769 175.572 176.300 0.068 0.000 0.958 57 R CA -0.495 55.580 56.100 -0.041 0.000 0.846 57 R CB 1.979 31.963 30.300 -0.527 0.000 1.147 57 R HN 0.909 nan 8.270 nan 0.000 0.447 58 Q N 3.372 123.224 119.800 0.087 0.000 2.322 58 Q HA 0.196 4.535 4.340 -0.002 0.000 0.256 58 Q C -1.428 174.575 176.000 0.005 0.000 0.960 58 Q CA -0.374 55.486 55.803 0.094 0.000 0.934 58 Q CB 0.686 29.476 28.738 0.085 0.000 1.200 58 Q HN 0.541 nan 8.270 nan 0.000 0.435 59 Y N 2.622 123.003 120.300 0.135 0.000 2.335 59 Y HA 0.299 4.848 4.550 -0.002 0.000 0.338 59 Y C -0.227 175.727 175.900 0.090 0.000 0.977 59 Y CA -0.813 57.362 58.100 0.124 0.000 1.114 59 Y CB 1.487 40.005 38.460 0.096 0.000 1.182 59 Y HN 0.590 nan 8.280 nan 0.000 0.463 60 D N 2.845 123.363 120.400 0.197 0.000 2.193 60 D HA 0.167 4.806 4.640 -0.002 0.000 0.249 60 D C -0.314 176.060 176.300 0.122 0.000 1.034 60 D CA -0.276 53.802 54.000 0.131 0.000 0.902 60 D CB 1.393 42.243 40.800 0.083 0.000 1.182 60 D HN 0.608 nan 8.370 nan 0.000 0.436 61 Q N -0.774 119.081 119.800 0.092 0.000 2.463 61 Q HA -0.149 4.190 4.340 -0.002 0.000 0.299 61 Q C -0.768 175.273 176.000 0.067 0.000 1.353 61 Q CA 0.115 55.961 55.803 0.070 0.000 0.828 61 Q CB -1.323 27.450 28.738 0.058 0.000 1.157 61 Q HN 0.216 nan 8.270 nan 0.000 0.436 62 V N 1.130 121.086 119.914 0.071 0.000 2.432 62 V HA 0.217 4.336 4.120 -0.002 0.000 0.271 62 V C -1.750 174.355 176.094 0.019 0.000 1.046 62 V CA -1.411 60.911 62.300 0.036 0.000 0.945 62 V CB 0.913 32.751 31.823 0.025 0.000 0.992 62 V HN 0.098 nan 8.190 nan 0.000 0.471 63 P HA 0.216 nan 4.420 nan 0.000 0.263 63 P C -0.560 176.730 177.300 -0.017 0.000 1.195 63 P CA 0.522 63.621 63.100 -0.002 0.000 0.762 63 P CB 0.304 31.997 31.700 -0.010 0.000 0.799 64 I N 2.610 123.184 120.570 0.007 0.000 2.545 64 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 64 I C 0.278 176.413 176.117 0.031 0.000 1.040 64 I CA -0.642 60.664 61.300 0.010 0.000 1.068 64 I CB 2.478 40.509 38.000 0.051 0.000 1.251 64 I HN 0.201 nan 8.210 nan 0.000 0.424 65 E N 6.506 126.722 120.200 0.026 0.000 2.145 65 E HA 0.528 4.877 4.350 -0.002 0.000 0.262 65 E C -1.377 175.260 176.600 0.061 0.000 0.883 65 E CA -0.485 55.941 56.400 0.044 0.000 0.748 65 E CB 2.230 31.944 29.700 0.022 0.000 1.140 65 E HN 0.468 nan 8.360 nan 0.000 0.417 66 I N 4.982 125.605 120.570 0.089 0.000 2.468 66 I HA 0.273 4.442 4.170 -0.002 0.000 0.284 66 I C -0.033 176.154 176.117 0.118 0.000 1.038 66 I CA -0.361 60.988 61.300 0.081 0.000 1.083 66 I CB 0.268 38.303 38.000 0.058 0.000 1.223 66 I HN 0.892 nan 8.210 nan 0.000 0.443 67 C N 4.101 123.462 119.300 0.102 0.000 0.175 67 C HA -0.247 4.211 4.460 -0.002 0.000 0.017 67 C C 1.915 176.993 174.990 0.148 0.000 0.172 67 C CA 0.801 59.894 59.018 0.125 0.000 0.499 67 C CB -1.564 26.252 27.740 0.128 0.000 3.212 67 C HN 1.000 nan 8.230 nan 0.000 1.118 68 G N 0.639 109.564 108.800 0.209 0.000 3.042 68 G HA2 0.321 4.279 3.960 -0.002 0.000 0.212 68 G HA3 0.321 4.279 3.960 -0.002 0.000 0.212 68 G C -0.129 174.765 174.900 -0.009 0.000 1.166 68 G CA 0.608 45.737 45.100 0.048 0.000 0.767 68 G HN 0.861 nan 8.290 nan 0.000 0.546 69 H N 0.633 119.712 119.070 0.016 0.000 2.562 69 H HA 0.447 5.002 4.556 -0.002 0.000 0.314 69 H C -0.030 175.308 175.328 0.016 0.000 1.079 69 H CA -0.164 55.894 56.048 0.016 0.000 1.349 69 H CB 1.152 30.926 29.762 0.020 0.000 1.432 69 H HN -0.059 nan 8.280 nan 0.000 0.479 70 K N 2.931 123.390 120.400 0.098 0.000 2.213 70 K HA 0.469 4.788 4.320 -0.002 0.000 0.270 70 K C -0.555 176.088 176.600 0.073 0.000 1.002 70 K CA -0.744 55.583 56.287 0.067 0.000 0.868 70 K CB 1.501 34.020 32.500 0.032 0.000 1.093 70 K HN 0.459 nan 8.250 nan 0.000 0.454 71 V N -0.791 119.163 119.914 0.065 0.000 3.160 71 V HA 0.643 4.762 4.120 -0.002 0.000 0.310 71 V C -0.852 175.270 176.094 0.046 0.000 1.181 71 V CA -0.958 61.377 62.300 0.058 0.000 1.047 71 V CB 2.126 33.988 31.823 0.065 0.000 1.068 71 V HN 0.343 nan 8.190 nan 0.000 0.441 72 V N 1.573 121.513 119.914 0.044 0.000 2.483 72 V HA 0.812 4.931 4.120 -0.002 0.000 0.297 72 V C -0.134 175.990 176.094 0.050 0.000 1.027 72 V CA 0.172 62.497 62.300 0.042 0.000 0.855 72 V CB 1.412 33.257 31.823 0.036 0.000 0.995 72 V HN 1.150 nan 8.190 nan 0.000 0.424 73 S N 1.945 117.680 115.700 0.059 0.000 2.579 73 S HA 0.522 4.991 4.470 -0.002 0.000 0.272 73 S C -0.326 174.327 174.600 0.088 0.000 1.141 73 S CA -0.711 57.531 58.200 0.070 0.000 0.843 73 S CB 2.175 65.421 63.200 0.077 0.000 1.122 73 S HN 0.652 nan 8.310 nan 0.000 0.468 74 T N 1.902 116.511 114.554 0.091 0.000 2.901 74 T HA 0.448 4.797 4.350 -0.002 0.000 0.301 74 T C -0.554 174.230 174.700 0.140 0.000 1.012 74 T CA -0.053 62.115 62.100 0.114 0.000 1.135 74 T CB 0.222 69.145 68.868 0.092 0.000 0.936 74 T HN 0.363 nan 8.240 nan 0.000 0.539 75 V N 4.946 124.970 119.914 0.185 0.000 2.623 75 V HA 0.378 4.497 4.120 -0.002 0.000 0.304 75 V C -0.305 175.944 176.094 0.259 0.000 1.054 75 V CA -0.901 61.533 62.300 0.224 0.000 0.882 75 V CB 1.772 33.718 31.823 0.205 0.000 1.002 75 V HN 0.714 nan 8.190 nan 0.000 0.424 76 L N 5.359 126.713 121.223 0.218 0.000 2.312 76 L HA 0.581 4.920 4.340 -0.002 0.000 0.281 76 L C -0.652 176.341 176.870 0.205 0.000 1.070 76 L CA -0.487 54.470 54.840 0.195 0.000 0.805 76 L CB 1.224 43.353 42.059 0.116 0.000 1.174 76 L HN 0.378 nan 8.230 nan 0.000 0.434 77 I N 2.213 122.899 120.570 0.194 0.000 2.406 77 I HA 0.765 4.934 4.170 -0.002 0.000 0.290 77 I C 0.437 176.587 176.117 0.056 0.000 0.999 77 I CA -0.105 61.272 61.300 0.128 0.000 1.124 77 I CB 1.203 39.265 38.000 0.105 0.000 1.289 77 I HN 0.766 nan 8.210 nan 0.000 0.441 78 G N 7.025 115.850 108.800 0.041 0.000 2.441 78 G HA2 0.459 4.417 3.960 -0.002 0.000 0.294 78 G HA3 0.459 4.417 3.960 -0.002 0.000 0.294 78 G C -3.349 171.559 174.900 0.012 0.000 1.393 78 G CA -0.724 44.384 45.100 0.012 0.000 0.796 78 G HN 0.239 nan 8.290 nan 0.000 0.494 79 P HA 0.352 nan 4.420 nan 0.000 0.265 79 P C -0.330 176.967 177.300 -0.005 0.000 1.222 79 P CA 0.482 63.581 63.100 -0.003 0.000 0.767 79 P CB 1.171 32.866 31.700 -0.008 0.000 0.801 80 T N 3.347 117.896 114.554 -0.009 0.000 2.916 80 T HA 0.502 4.851 4.350 -0.002 0.000 0.305 80 T C -2.252 172.435 174.700 -0.022 0.000 1.119 80 T CA -2.186 59.901 62.100 -0.022 0.000 1.008 80 T CB 1.463 70.308 68.868 -0.038 0.000 1.129 80 T HN 0.105 nan 8.240 nan 0.000 0.480 81 P HA 0.352 nan 4.420 nan 0.000 0.253 81 P C -0.477 176.809 177.300 -0.024 0.000 1.260 81 P CA -0.054 63.033 63.100 -0.023 0.000 0.800 81 P CB 0.118 31.803 31.700 -0.025 0.000 1.162 82 L N -0.040 121.161 121.223 -0.036 0.000 2.643 82 L HA 0.347 4.685 4.340 -0.002 0.000 0.256 82 L C -1.235 175.582 176.870 -0.089 0.000 0.931 82 L CA -0.579 54.233 54.840 -0.047 0.000 0.895 82 L CB 1.900 43.929 42.059 -0.051 0.000 1.430 82 L HN -0.294 nan 8.230 nan 0.000 0.419 83 N N 2.120 120.756 118.700 -0.107 0.000 2.514 83 N HA 0.506 5.245 4.740 -0.002 0.000 0.277 83 N C -1.026 174.274 175.510 -0.350 0.000 1.126 83 N CA -0.213 52.669 53.050 -0.281 0.000 0.978 83 N CB 2.028 40.395 38.487 -0.199 0.000 1.106 83 N HN 0.307 nan 8.380 nan 0.000 0.461 84 V N 3.189 122.806 119.914 -0.496 0.000 2.531 84 V HA 0.334 4.453 4.120 -0.002 0.000 0.301 84 V C -0.188 175.687 176.094 -0.365 0.000 1.034 84 V CA -0.808 61.298 62.300 -0.322 0.000 0.865 84 V CB 1.948 33.651 31.823 -0.201 0.000 0.995 84 V HN 0.453 nan 8.190 nan 0.000 0.424 85 I N 4.718 125.158 120.570 -0.217 0.000 2.297 85 I HA 0.445 4.614 4.170 -0.002 0.000 0.291 85 I C 0.932 177.003 176.117 -0.076 0.000 1.033 85 I CA 0.330 61.558 61.300 -0.121 0.000 1.253 85 I CB 0.908 38.878 38.000 -0.050 0.000 1.396 85 I HN 0.688 nan 8.210 nan 0.000 0.476 86 G N 5.721 114.490 108.800 -0.053 0.000 2.535 86 G HA2 0.372 4.331 3.960 -0.002 0.000 0.303 86 G HA3 0.372 4.331 3.960 -0.002 0.000 0.303 86 G C 0.896 175.787 174.900 -0.015 0.000 1.237 86 G CA -0.537 44.543 45.100 -0.033 0.000 0.986 86 G HN 0.578 nan 8.290 nan 0.000 0.494 87 R N 0.118 120.612 120.500 -0.010 0.000 2.127 87 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 87 R C 2.418 178.721 176.300 0.005 0.000 1.134 87 R CA 1.482 57.580 56.100 -0.003 0.000 0.975 87 R CB -0.185 30.114 30.300 -0.001 0.000 0.865 87 R HN 0.718 nan 8.270 nan 0.000 0.447 88 N N 0.734 119.441 118.700 0.012 0.000 2.205 88 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 88 N C 1.563 177.089 175.510 0.027 0.000 1.015 88 N CA 1.518 54.581 53.050 0.023 0.000 0.862 88 N CB -0.373 38.132 38.487 0.032 0.000 0.986 88 N HN 0.087 nan 8.380 nan 0.000 0.429 89 V N 0.981 120.911 119.914 0.026 0.000 2.685 89 V HA 0.065 4.184 4.120 -0.002 0.000 0.244 89 V C 2.624 178.722 176.094 0.007 0.000 1.054 89 V CA 0.799 63.117 62.300 0.029 0.000 1.076 89 V CB -0.352 31.498 31.823 0.046 0.000 0.725 89 V HN 0.161 nan 8.190 nan 0.000 0.467 90 M N 0.694 120.291 119.600 -0.005 0.000 2.159 90 M HA -0.165 4.313 4.480 -0.002 0.000 0.263 90 M C 2.425 178.715 176.300 -0.018 0.000 1.063 90 M CA 2.260 57.546 55.300 -0.022 0.000 1.110 90 M CB -0.821 31.765 32.600 -0.023 0.000 1.374 90 M HN 0.642 nan 8.290 nan 0.000 0.411 91 T N -1.560 112.992 114.554 -0.003 0.000 2.759 91 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 91 T C 1.740 176.445 174.700 0.008 0.000 1.042 91 T CA 1.047 63.149 62.100 0.003 0.000 1.140 91 T CB -0.385 68.488 68.868 0.009 0.000 0.864 91 T HN 0.333 nan 8.240 nan 0.000 0.455 92 Q N 1.217 121.025 119.800 0.013 0.000 2.230 92 Q HA 0.146 4.485 4.340 -0.002 0.000 0.202 92 Q C 2.415 178.435 176.000 0.034 0.000 0.963 92 Q CA 1.006 56.826 55.803 0.028 0.000 0.866 92 Q CB -0.373 28.387 28.738 0.037 0.000 0.931 92 Q HN 0.905 nan 8.270 nan 0.000 0.452 93 I N -4.098 116.464 120.570 -0.014 0.000 3.793 93 I HA 0.340 4.509 4.170 -0.002 0.000 0.315 93 I C 0.855 176.935 176.117 -0.061 0.000 1.275 93 I CA 0.638 61.888 61.300 -0.082 0.000 1.214 93 I CB -0.129 37.670 38.000 -0.335 0.000 1.018 93 I HN 0.125 nan 8.210 nan 0.000 0.439 94 G N 1.421 110.213 108.800 -0.014 0.000 2.147 94 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.244 94 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.244 94 G C 0.333 175.225 174.900 -0.014 0.000 1.005 94 G CA 0.119 45.220 45.100 0.002 0.000 0.713 94 G HN 0.577 nan 8.290 nan 0.000 0.515 95 C N 2.196 121.475 119.300 -0.035 0.000 2.648 95 C HA 0.634 5.093 4.460 -0.002 0.000 0.415 95 C C 1.371 176.355 174.990 -0.010 0.000 1.366 95 C CA 0.905 59.905 59.018 -0.031 0.000 1.756 95 C CB -0.861 26.852 27.740 -0.045 0.000 2.549 95 C HN 0.997 nan 8.230 nan 0.000 0.597 96 T N 4.724 119.278 114.554 -0.001 0.000 2.916 96 T HA 0.645 4.994 4.350 -0.002 0.000 0.292 96 T C -0.711 174.002 174.700 0.022 0.000 1.064 96 T CA -0.852 61.254 62.100 0.010 0.000 1.011 96 T CB 1.028 69.903 68.868 0.011 0.000 1.152 96 T HN 0.575 nan 8.240 nan 0.000 0.510 97 L N 1.552 122.797 121.223 0.038 0.000 2.343 97 L HA 0.612 4.950 4.340 -0.002 0.000 0.275 97 L C -0.478 176.448 176.870 0.093 0.000 1.056 97 L CA -0.849 54.034 54.840 0.071 0.000 0.804 97 L CB 1.300 43.416 42.059 0.094 0.000 1.203 97 L HN 0.782 nan 8.230 nan 0.000 0.440 98 N N 2.360 121.140 118.700 0.134 0.000 2.336 98 N HA 0.699 5.438 4.740 -0.002 0.000 0.290 98 N C -1.302 174.353 175.510 0.243 0.000 1.058 98 N CA -0.528 52.586 53.050 0.107 0.000 0.865 98 N CB 2.068 40.585 38.487 0.051 0.000 1.581 98 N HN 0.411 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.946 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574