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 2fcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEXIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.805 176.870 -0.108 0.000 0.000 1 L CA 0.000 54.794 54.840 -0.076 0.000 0.000 1 L CB 0.000 42.017 42.059 -0.071 0.000 0.000 2 Q N 4.271 123.980 119.800 -0.151 0.000 2.323 2 Q HA 0.820 5.160 4.340 0.001 0.000 0.271 2 Q C -1.472 174.321 176.000 -0.345 0.000 1.048 2 Q CA -0.718 54.946 55.803 -0.231 0.000 0.792 2 Q CB 2.190 30.786 28.738 -0.236 0.000 1.280 2 Q HN 0.713 nan 8.270 nan 0.000 0.441 3 I N -1.003 119.340 120.570 -0.378 0.000 2.957 3 I HA 0.654 4.825 4.170 0.001 0.000 0.310 3 I C -1.218 174.567 176.117 -0.554 0.000 1.063 3 I CA -1.201 59.844 61.300 -0.425 0.000 1.033 3 I CB 1.675 39.538 38.000 -0.228 0.000 1.230 3 I HN 0.407 nan 8.210 nan 0.000 0.447 4 F N 2.008 121.928 119.950 -0.052 0.000 2.458 4 F HA 0.689 5.216 4.527 0.001 0.000 0.330 4 F C -0.096 175.654 175.800 -0.083 0.000 1.082 4 F CA -0.997 56.969 58.000 -0.055 0.000 0.995 4 F CB 1.968 40.940 39.000 -0.047 0.000 1.170 4 F HN 0.084 nan 8.300 nan 0.000 0.478 5 V N 3.347 123.326 119.914 0.108 0.000 2.487 5 V HA 0.393 4.514 4.120 0.001 0.000 0.298 5 V C -0.233 175.875 176.094 0.023 0.000 1.028 5 V CA -1.013 61.298 62.300 0.018 0.000 0.860 5 V CB 1.586 33.411 31.823 0.004 0.000 0.991 5 V HN 0.582 nan 8.190 nan 0.000 0.427 6 K N 2.369 122.755 120.400 -0.024 0.000 2.106 6 K HA 0.765 5.086 4.320 0.001 0.000 0.246 6 K C 0.161 176.794 176.600 0.055 0.000 0.987 6 K CA -0.391 55.911 56.287 0.025 0.000 0.904 6 K CB 2.144 34.683 32.500 0.065 0.000 1.071 6 K HN 0.894 nan 8.250 nan 0.000 0.453 7 T N -3.111 111.480 114.554 0.063 0.000 2.864 7 T HA 0.328 4.678 4.350 0.001 0.000 0.289 7 T C 1.188 175.922 174.700 0.056 0.000 1.082 7 T CA -0.916 61.217 62.100 0.055 0.000 1.009 7 T CB 0.839 69.729 68.868 0.035 0.000 1.234 7 T HN 0.405 nan 8.240 nan 0.000 0.526 8 L N 0.894 122.142 121.223 0.042 0.000 1.989 8 L HA -0.084 4.256 4.340 0.001 0.000 0.211 8 L C 3.047 179.931 176.870 0.023 0.000 1.071 8 L CA 2.701 57.559 54.840 0.030 0.000 0.749 8 L CB -0.852 41.219 42.059 0.020 0.000 0.890 8 L HN 1.135 nan 8.230 nan 0.000 0.431 9 T N -1.261 113.305 114.554 0.020 0.000 2.684 9 T HA -0.265 4.085 4.350 0.001 0.000 0.267 9 T C 1.389 176.100 174.700 0.018 0.000 1.032 9 T CA 2.270 64.380 62.100 0.016 0.000 1.155 9 T CB -0.660 68.217 68.868 0.015 0.000 0.857 9 T HN 0.807 nan 8.240 nan 0.000 0.457 10 G N 1.293 110.108 108.800 0.026 0.000 2.141 10 G HA2 -0.236 3.725 3.960 0.001 0.000 0.231 10 G HA3 -0.236 3.725 3.960 0.001 0.000 0.231 10 G C -0.083 174.828 174.900 0.020 0.000 0.984 10 G CA 0.353 45.469 45.100 0.028 0.000 0.660 10 G HN 1.075 nan 8.290 nan 0.000 0.525 11 K N 0.572 120.984 120.400 0.019 0.000 2.368 11 K HA 0.480 4.801 4.320 0.001 0.000 0.282 11 K C -0.600 176.012 176.600 0.020 0.000 1.035 11 K CA -0.053 56.243 56.287 0.015 0.000 0.973 11 K CB 0.887 33.397 32.500 0.016 0.000 0.957 11 K HN -0.002 nan 8.250 nan 0.000 0.474 12 T N 5.396 119.958 114.554 0.014 0.000 2.738 12 T HA 0.277 4.628 4.350 0.001 0.000 0.298 12 T C 0.114 174.851 174.700 0.063 0.000 0.962 12 T CA -0.698 61.417 62.100 0.024 0.000 0.972 12 T CB 0.001 68.851 68.868 -0.029 0.000 0.928 12 T HN 0.677 nan 8.240 nan 0.000 0.474 13 I N 2.473 123.093 120.570 0.083 0.000 2.460 13 I HA 0.725 4.896 4.170 0.001 0.000 0.298 13 I C 0.228 176.426 176.117 0.134 0.000 0.989 13 I CA -0.578 60.772 61.300 0.084 0.000 1.173 13 I CB 1.872 39.899 38.000 0.044 0.000 1.338 13 I HN 0.550 nan 8.210 nan 0.000 0.456 14 T N 5.674 120.297 114.554 0.115 0.000 2.867 14 T HA 0.617 4.968 4.350 0.001 0.000 0.282 14 T C -0.693 173.983 174.700 -0.040 0.000 1.000 14 T CA -0.662 61.458 62.100 0.034 0.000 1.042 14 T CB 1.402 70.280 68.868 0.017 0.000 0.973 14 T HN 0.460 nan 8.240 nan 0.000 0.465 15 L N 2.445 123.606 121.223 -0.102 0.000 2.346 15 L HA 0.568 4.909 4.340 0.001 0.000 0.276 15 L C 0.002 176.808 176.870 -0.106 0.000 1.006 15 L CA -0.858 53.932 54.840 -0.084 0.000 0.817 15 L CB 1.448 43.461 42.059 -0.076 0.000 1.272 15 L HN 0.862 nan 8.230 nan 0.000 0.421 16 E N 2.261 122.415 120.200 -0.076 0.000 2.257 16 E HA 0.472 4.822 4.350 0.001 0.000 0.278 16 E C -0.765 175.796 176.600 -0.066 0.000 1.049 16 E CA -0.051 56.306 56.400 -0.072 0.000 0.876 16 E CB 0.638 30.308 29.700 -0.050 0.000 1.035 16 E HN 0.381 nan 8.360 nan 0.000 0.419 17 V N 0.705 120.575 119.914 -0.074 0.000 3.160 17 V HA 0.631 4.752 4.120 0.001 0.000 0.310 17 V C -0.540 175.520 176.094 -0.056 0.000 1.181 17 V CA -0.956 61.306 62.300 -0.064 0.000 1.047 17 V CB 2.034 33.810 31.823 -0.079 0.000 1.068 17 V HN 0.620 nan 8.190 nan 0.000 0.441 18 E N 1.966 122.138 120.200 -0.046 0.000 2.191 18 E HA 0.408 4.759 4.350 0.001 0.000 0.274 18 E C -2.028 174.547 176.600 -0.042 0.000 0.948 18 E CA -1.886 54.491 56.400 -0.039 0.000 0.802 18 E CB 2.264 31.946 29.700 -0.029 0.000 1.137 18 E HN 0.606 nan 8.360 nan 0.000 0.397 19 P HA -0.128 nan 4.420 nan 0.000 0.218 19 P C 0.759 178.041 177.300 -0.030 0.000 1.148 19 P CA 1.180 64.257 63.100 -0.038 0.000 0.822 19 P CB 0.287 31.967 31.700 -0.032 0.000 0.784 20 S N -0.953 114.733 115.700 -0.025 0.000 2.605 20 S HA 0.042 4.512 4.470 0.001 0.000 0.217 20 S C 0.570 175.161 174.600 -0.016 0.000 0.958 20 S CA -0.180 58.008 58.200 -0.020 0.000 0.919 20 S CB -0.692 62.497 63.200 -0.018 0.000 0.780 20 S HN 0.163 nan 8.310 nan 0.000 0.507 21 D N 3.901 124.290 120.400 -0.019 0.000 2.525 21 D HA 0.028 4.668 4.640 0.001 0.000 0.235 21 D C 0.774 177.072 176.300 -0.003 0.000 1.137 21 D CA 0.667 54.658 54.000 -0.015 0.000 0.868 21 D CB 0.805 41.591 40.800 -0.024 0.000 1.180 21 D HN 0.332 nan 8.370 nan 0.000 0.465 22 T N -0.136 114.420 114.554 0.003 0.000 2.868 22 T HA 0.110 4.461 4.350 0.001 0.000 0.292 22 T C 1.858 176.572 174.700 0.023 0.000 1.028 22 T CA -0.943 61.169 62.100 0.020 0.000 1.059 22 T CB 0.794 69.672 68.868 0.017 0.000 0.991 22 T HN 0.128 nan 8.240 nan 0.000 0.531 23 I N 0.596 121.196 120.570 0.049 0.000 2.335 23 I HA -0.096 4.075 4.170 0.001 0.000 0.251 23 I C 2.484 178.612 176.117 0.017 0.000 1.129 23 I CA 1.335 62.655 61.300 0.033 0.000 1.402 23 I CB -1.655 36.382 38.000 0.062 0.000 1.069 23 I HN 0.821 nan 8.210 nan 0.000 0.424 24 E N 1.440 121.653 120.200 0.022 0.000 2.077 24 E HA -0.202 4.149 4.350 0.001 0.000 0.193 24 E C 1.910 178.512 176.600 0.004 0.000 0.989 24 E CA 1.383 57.791 56.400 0.013 0.000 0.800 24 E CB -0.127 29.581 29.700 0.015 0.000 0.746 24 E HN 0.354 nan 8.360 nan 0.000 0.452 25 N N -0.524 118.177 118.700 0.002 0.000 2.166 25 N HA -0.121 4.619 4.740 0.001 0.000 0.186 25 N C 1.682 177.185 175.510 -0.011 0.000 1.019 25 N CA 1.242 54.288 53.050 -0.006 0.000 0.856 25 N CB -0.267 38.215 38.487 -0.008 0.000 0.993 25 N HN 0.071 nan 8.380 nan 0.000 0.426 26 V N 1.173 121.079 119.914 -0.014 0.000 2.358 26 V HA -0.173 3.948 4.120 0.001 0.000 0.246 26 V C 2.035 178.119 176.094 -0.017 0.000 1.047 26 V CA 1.390 63.676 62.300 -0.023 0.000 1.035 26 V CB -0.348 31.454 31.823 -0.034 0.000 0.658 26 V HN 0.304 nan 8.190 nan 0.000 0.452 27 K N 0.416 120.811 120.400 -0.009 0.000 2.152 27 K HA -0.156 4.164 4.320 0.001 0.000 0.206 27 K C 2.225 178.823 176.600 -0.004 0.000 1.048 27 K CA 1.517 57.802 56.287 -0.004 0.000 0.933 27 K CB -0.370 32.131 32.500 0.001 0.000 0.721 27 K HN 0.496 nan 8.250 nan 0.000 0.447 28 A N 1.428 124.245 122.820 -0.005 0.000 1.968 28 A HA -0.135 4.185 4.320 0.001 0.000 0.217 28 A C 1.833 179.413 177.584 -0.007 0.000 1.169 28 A CA 1.247 53.282 52.037 -0.004 0.000 0.638 28 A CB -0.142 18.855 19.000 -0.004 0.000 0.812 28 A HN 0.150 nan 8.150 nan 0.000 0.446 29 K N -0.290 120.103 120.400 -0.011 0.000 2.057 29 K HA 0.021 4.342 4.320 0.001 0.000 0.206 29 K C 1.659 178.252 176.600 -0.010 0.000 1.050 29 K CA 1.428 57.707 56.287 -0.014 0.000 0.935 29 K CB -0.274 32.213 32.500 -0.022 0.000 0.715 29 K HN 0.519 nan 8.250 nan 0.000 0.439 30 I N 0.860 121.425 120.570 -0.009 0.000 2.252 30 I HA -0.276 3.895 4.170 0.001 0.000 0.245 30 I C 2.613 178.729 176.117 -0.001 0.000 1.102 30 I CA 0.946 62.244 61.300 -0.004 0.000 1.385 30 I CB -0.205 37.794 38.000 -0.003 0.000 1.064 30 I HN 0.191 nan 8.210 nan 0.000 0.414 31 Q N 1.522 121.321 119.800 -0.001 0.000 2.096 31 Q HA -0.291 4.049 4.340 0.001 0.000 0.208 31 Q C 1.581 177.581 176.000 0.000 0.000 0.993 31 Q CA 2.290 58.093 55.803 0.001 0.000 0.862 31 Q CB -0.296 28.442 28.738 0.000 0.000 0.915 31 Q HN 0.388 nan 8.270 nan 0.000 0.416 32 D N -0.509 119.890 120.400 -0.001 0.000 2.183 32 D HA -0.068 4.573 4.640 0.001 0.000 0.203 32 D C 1.540 177.840 176.300 -0.000 0.000 0.969 32 D CA 1.044 55.043 54.000 -0.001 0.000 0.842 32 D CB 0.040 40.838 40.800 -0.003 0.000 0.957 32 D HN 0.388 nan 8.370 nan 0.000 0.484 33 K N 0.045 120.445 120.400 0.000 0.000 2.186 33 K HA 0.025 4.345 4.320 0.001 0.000 0.202 33 K C 0.754 177.357 176.600 0.005 0.000 1.052 33 K CA 0.594 56.883 56.287 0.003 0.000 0.965 33 K CB 0.487 32.989 32.500 0.003 0.000 0.746 33 K HN 0.119 nan 8.250 nan 0.000 0.457 37 P HA 0.120 nan 4.420 nan 0.000 0.265 37 P C -2.070 175.234 177.300 0.006 0.000 1.193 37 P CA -0.874 62.229 63.100 0.005 0.000 0.765 37 P CB 0.225 31.928 31.700 0.005 0.000 0.823 38 P HA -0.234 nan 4.420 nan 0.000 0.216 38 P C 0.484 177.789 177.300 0.008 0.000 1.154 38 P CA 1.672 64.776 63.100 0.006 0.000 0.865 38 P CB -0.180 31.523 31.700 0.006 0.000 0.789 39 D N -1.404 119.000 120.400 0.008 0.000 2.310 39 D HA -0.136 4.505 4.640 0.001 0.000 0.212 39 D C 1.776 178.081 176.300 0.009 0.000 0.965 39 D CA 0.801 54.806 54.000 0.009 0.000 0.879 39 D CB -0.478 40.327 40.800 0.008 0.000 0.921 39 D HN 0.353 nan 8.370 nan 0.000 0.510 40 Q N -0.169 119.636 119.800 0.009 0.000 2.425 40 Q HA 0.082 4.423 4.340 0.001 0.000 0.204 40 Q C 0.174 176.180 176.000 0.011 0.000 0.933 40 Q CA 0.271 56.080 55.803 0.009 0.000 0.939 40 Q CB 0.371 29.114 28.738 0.008 0.000 1.044 40 Q HN 0.412 nan 8.270 nan 0.000 0.513 41 Q N 0.720 120.526 119.800 0.011 0.000 2.259 41 Q HA 0.402 4.743 4.340 0.001 0.000 0.246 41 Q C -0.496 175.512 176.000 0.014 0.000 0.920 41 Q CA -0.183 55.628 55.803 0.012 0.000 0.895 41 Q CB 1.464 30.208 28.738 0.010 0.000 1.220 41 Q HN -0.025 nan 8.270 nan 0.000 0.439 42 R N 2.158 122.668 120.500 0.017 0.000 2.564 42 R HA 0.487 4.828 4.340 0.001 0.000 0.284 42 R C -1.889 174.424 176.300 0.022 0.000 1.031 42 R CA -0.486 55.624 56.100 0.017 0.000 0.904 42 R CB 1.077 31.388 30.300 0.018 0.000 1.199 42 R HN 0.607 nan 8.270 nan 0.000 0.443 43 L N 5.374 126.606 121.223 0.015 0.000 2.356 43 L HA 0.542 4.883 4.340 0.001 0.000 0.277 43 L C -0.620 176.264 176.870 0.023 0.000 0.996 43 L CA -0.985 53.865 54.840 0.018 0.000 0.822 43 L CB 2.025 44.077 42.059 -0.011 0.000 1.256 43 L HN 0.450 nan 8.230 nan 0.000 0.413 44 I N 3.174 123.793 120.570 0.081 0.000 2.404 44 I HA 0.320 4.491 4.170 0.001 0.000 0.293 44 I C -0.705 175.535 176.117 0.206 0.000 0.992 44 I CA -0.435 60.927 61.300 0.104 0.000 1.149 44 I CB 1.592 39.655 38.000 0.104 0.000 1.315 44 I HN 0.358 nan 8.210 nan 0.000 0.446 45 F N 6.269 126.195 119.950 -0.040 0.000 2.375 45 F HA 0.659 5.186 4.527 0.000 0.000 0.361 45 F C 0.745 176.559 175.800 0.023 0.000 1.117 45 F CA -0.918 57.072 58.000 -0.016 0.000 1.037 45 F CB 1.114 40.041 39.000 -0.123 0.000 1.192 45 F HN 0.739 nan 8.300 nan 0.000 0.452 46 A N 4.149 126.758 122.820 -0.353 0.000 2.846 46 A HA 0.148 4.468 4.320 0.001 0.000 0.287 46 A C 1.674 179.136 177.584 -0.204 0.000 1.469 46 A CA 1.272 53.059 52.037 -0.417 0.000 0.757 46 A CB -2.115 16.411 19.000 -0.790 0.000 1.033 46 A HN 2.632 nan 8.150 nan 0.000 0.516 47 G N -1.750 106.984 108.800 -0.109 0.000 2.267 47 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 47 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 47 G C 0.178 175.053 174.900 -0.041 0.000 0.998 47 G CA 1.160 46.214 45.100 -0.077 0.000 0.620 47 G HN 1.308 nan 8.290 nan 0.000 0.529 48 K N 1.168 121.549 120.400 -0.032 0.000 2.234 48 K HA 0.447 4.767 4.320 0.001 0.000 0.277 48 K C 0.376 176.973 176.600 -0.005 0.000 1.038 48 K CA -0.397 55.891 56.287 0.002 0.000 0.888 48 K CB 1.364 33.886 32.500 0.036 0.000 1.091 48 K HN 0.369 nan 8.250 nan 0.000 0.467 49 Q N 4.265 124.068 119.800 0.005 0.000 2.289 49 Q HA 0.096 4.437 4.340 0.001 0.000 0.273 49 Q C -0.785 175.201 176.000 -0.024 0.000 1.029 49 Q CA -0.118 55.684 55.803 -0.003 0.000 0.896 49 Q CB 0.501 29.248 28.738 0.015 0.000 1.182 49 Q HN 0.496 nan 8.270 nan 0.000 0.385 50 L N 3.344 124.513 121.223 -0.090 0.000 2.379 50 L HA 0.382 4.722 4.340 0.001 0.000 0.269 50 L C 0.032 176.932 176.870 0.050 0.000 1.084 50 L CA -0.490 54.246 54.840 -0.173 0.000 0.802 50 L CB 1.148 42.979 42.059 -0.379 0.000 1.175 50 L HN 0.656 nan 8.230 nan 0.000 0.448 51 E N 0.953 121.284 120.200 0.220 0.000 2.166 51 E HA 0.217 4.568 4.350 0.001 0.000 0.275 51 E C -1.311 175.381 176.600 0.153 0.000 0.941 51 E CA -0.893 55.606 56.400 0.165 0.000 0.784 51 E CB 1.610 31.412 29.700 0.169 0.000 1.115 51 E HN 0.424 nan 8.360 nan 0.000 0.399 52 D N 0.862 121.315 120.400 0.088 0.000 2.357 52 D HA 0.203 4.844 4.640 0.001 0.000 0.242 52 D C 1.294 177.630 176.300 0.060 0.000 1.153 52 D CA 0.656 54.696 54.000 0.067 0.000 0.918 52 D CB 1.095 41.920 40.800 0.040 0.000 1.181 52 D HN 0.752 nan 8.370 nan 0.000 0.435 53 G N 0.931 109.759 108.800 0.046 0.000 2.336 53 G HA2 -0.304 3.657 3.960 0.001 0.000 0.233 53 G HA3 -0.304 3.657 3.960 0.001 0.000 0.233 53 G C 0.535 175.451 174.900 0.026 0.000 1.053 53 G CA 0.057 45.175 45.100 0.029 0.000 0.625 53 G HN 0.521 nan 8.290 nan 0.000 0.511 54 R N 1.233 121.762 120.500 0.048 0.000 2.637 54 R HA 0.558 4.899 4.340 0.001 0.000 0.269 54 R C 0.876 177.208 176.300 0.053 0.000 1.089 54 R CA 0.514 56.621 56.100 0.011 0.000 1.177 54 R CB 0.506 30.779 30.300 -0.045 0.000 1.091 54 R HN 0.469 nan 8.270 nan 0.000 0.540 55 T N -2.293 112.267 114.554 0.009 0.000 2.949 55 T HA 0.290 4.640 4.350 0.001 0.000 0.287 55 T C 1.414 176.167 174.700 0.088 0.000 1.034 55 T CA -0.949 61.171 62.100 0.033 0.000 1.018 55 T CB 0.864 69.727 68.868 -0.008 0.000 1.135 55 T HN 0.428 nan 8.240 nan 0.000 0.532 56 L N 0.725 121.978 121.223 0.051 0.000 2.079 56 L HA -0.112 4.229 4.340 0.001 0.000 0.210 56 L C 3.062 179.941 176.870 0.014 0.000 1.081 56 L CA 1.421 56.275 54.840 0.024 0.000 0.752 56 L CB -0.791 41.236 42.059 -0.053 0.000 0.896 56 L HN 0.760 nan 8.230 nan 0.000 0.433 57 S N -0.316 115.379 115.700 -0.008 0.000 2.356 57 S HA -0.200 4.270 4.470 0.001 0.000 0.223 57 S C 1.523 176.108 174.600 -0.025 0.000 1.032 57 S CA 1.408 59.598 58.200 -0.016 0.000 1.005 57 S CB -0.419 62.766 63.200 -0.024 0.000 0.867 57 S HN 0.423 nan 8.310 nan 0.000 0.449 58 D N 0.630 120.986 120.400 -0.073 0.000 2.170 58 D HA -0.149 4.492 4.640 0.001 0.000 0.193 58 D C 1.014 177.187 176.300 -0.210 0.000 1.004 58 D CA 1.424 55.311 54.000 -0.188 0.000 0.860 58 D CB -0.309 40.289 40.800 -0.338 0.000 0.931 58 D HN 0.584 nan 8.370 nan 0.000 0.448 59 Y N -0.192 120.106 120.300 -0.003 0.000 2.493 59 Y HA 0.147 4.698 4.550 0.001 0.000 0.275 59 Y C 0.720 176.650 175.900 0.051 0.000 1.183 59 Y CA -0.317 57.807 58.100 0.040 0.000 1.258 59 Y CB -0.192 38.279 38.460 0.019 0.000 1.108 59 Y HN -0.061 nan 8.280 nan 0.000 0.521 60 N N 1.368 120.142 118.700 0.124 0.000 2.727 60 N HA -0.241 4.500 4.740 0.001 0.000 0.249 60 N C -0.767 174.755 175.510 0.019 0.000 1.048 60 N CA -0.026 53.081 53.050 0.094 0.000 0.714 60 N CB -0.896 37.680 38.487 0.148 0.000 0.959 60 N HN 0.348 nan 8.380 nan 0.000 0.544 61 I N 1.749 122.221 120.570 -0.163 0.000 2.337 61 I HA 0.116 4.287 4.170 0.001 0.000 0.291 61 I C 0.737 176.740 176.117 -0.191 0.000 1.046 61 I CA 0.147 61.199 61.300 -0.414 0.000 1.324 61 I CB 1.189 38.825 38.000 -0.608 0.000 1.409 61 I HN 0.208 nan 8.210 nan 0.000 0.494 62 Q N 4.841 124.566 119.800 -0.125 0.000 3.146 62 Q HA 0.375 4.716 4.340 0.001 0.000 0.318 62 Q C -0.779 175.183 176.000 -0.065 0.000 0.992 62 Q CA -1.293 54.471 55.803 -0.065 0.000 0.809 62 Q CB 1.479 30.209 28.738 -0.013 0.000 1.490 62 Q HN 0.492 nan 8.270 nan 0.000 0.493 63 K N 0.821 121.193 120.400 -0.047 0.000 2.530 63 K HA -0.100 4.221 4.320 0.001 0.000 0.280 63 K C -0.634 175.945 176.600 -0.036 0.000 1.004 63 K CA 0.798 57.049 56.287 -0.060 0.000 1.071 63 K CB 0.163 32.642 32.500 -0.035 0.000 0.876 63 K HN 0.645 nan 8.250 nan 0.000 0.487 64 E N -0.352 119.789 120.200 -0.097 0.000 3.763 64 E HA -0.181 4.170 4.350 0.001 0.000 0.319 64 E C -0.854 175.835 176.600 0.149 0.000 0.804 64 E CA 0.804 57.219 56.400 0.025 0.000 1.196 64 E CB -1.390 28.404 29.700 0.157 0.000 1.607 64 E HN 0.752 nan 8.360 nan 0.000 0.431 65 S N 0.568 116.302 115.700 0.057 0.000 2.585 65 S HA 0.327 4.798 4.470 0.001 0.000 0.273 65 S C 0.261 174.968 174.600 0.178 0.000 1.339 65 S CA -0.104 58.189 58.200 0.154 0.000 1.028 65 S CB 1.408 64.604 63.200 -0.007 0.000 0.906 65 S HN 0.141 nan 8.310 nan 0.000 0.528 66 T N 3.049 117.753 114.554 0.249 0.000 2.770 66 T HA 0.472 4.823 4.350 0.001 0.000 0.283 66 T C -0.310 174.387 174.700 -0.005 0.000 0.988 66 T CA -0.485 61.689 62.100 0.124 0.000 0.957 66 T CB 0.278 69.177 68.868 0.052 0.000 0.930 66 T HN 0.328 nan 8.240 nan 0.000 0.443 67 L N 3.547 124.710 121.223 -0.100 0.000 2.343 67 L HA 0.513 4.853 4.340 0.001 0.000 0.275 67 L C 0.208 176.905 176.870 -0.288 0.000 1.056 67 L CA -1.085 53.689 54.840 -0.109 0.000 0.804 67 L CB 0.894 42.923 42.059 -0.051 0.000 1.203 67 L HN 0.549 nan 8.230 nan 0.000 0.440 68 H N 3.265 122.375 119.070 0.066 0.000 2.551 68 H HA 0.244 4.801 4.556 0.001 0.000 0.321 68 H C -0.735 174.608 175.328 0.025 0.000 1.028 68 H CA -0.825 55.248 56.048 0.041 0.000 1.215 68 H CB 2.293 32.072 29.762 0.029 0.000 1.414 68 H HN 0.244 nan 8.280 nan 0.000 0.480 69 L N 5.775 127.056 121.223 0.096 0.000 2.315 69 L HA 0.173 4.513 4.340 0.001 0.000 0.283 69 L C -0.142 176.764 176.870 0.060 0.000 1.089 69 L CA -0.340 54.535 54.840 0.059 0.000 0.833 69 L CB 0.221 42.302 42.059 0.036 0.000 1.170 69 L HN 0.406 nan 8.230 nan 0.000 0.442 70 V N 4.756 124.698 119.914 0.047 0.000 2.680 70 V HA 0.571 4.692 4.120 0.001 0.000 0.309 70 V C -0.557 175.551 176.094 0.023 0.000 1.052 70 V CA -0.994 61.327 62.300 0.034 0.000 0.908 70 V CB 2.003 33.844 31.823 0.030 0.000 1.001 70 V HN 0.589 nan 8.190 nan 0.000 0.431 71 L N 4.431 125.666 121.223 0.019 0.000 2.292 71 L HA 0.571 4.912 4.340 0.001 0.000 0.284 71 L C 0.389 177.267 176.870 0.012 0.000 1.065 71 L CA -0.218 54.630 54.840 0.014 0.000 0.806 71 L CB 1.538 43.605 42.059 0.013 0.000 1.175 71 L HN 0.836 nan 8.230 nan 0.000 0.431 72 R N 5.344 125.850 120.500 0.011 0.000 2.230 72 R HA 0.746 5.087 4.340 0.001 0.000 0.337 72 R C -0.838 175.467 176.300 0.008 0.000 1.063 72 R CA -0.476 55.630 56.100 0.010 0.000 0.935 72 R CB 0.787 31.093 30.300 0.010 0.000 1.121 72 R HN 0.541 nan 8.270 nan 0.000 0.486 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.341 4.340 0.001 0.000 0.249 73 L CA 0.000 54.844 54.840 0.006 0.000 0.813 73 L CB 0.000 42.063 42.059 0.006 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502